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NCID-ZINC05386047

 MMsINC code: MMs02457555
Type: Ionized
Formula: C20H19N7O6S-2
SMILES:   S=C1N2C3=C(N=C(NC3=O)N)NCC2CN1c1ccc(cc1)C(=O)NC(CCC(=O)[O-])
C(=O)[O-]
InChI:   InChI=1/C20H21N7O6S/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.481 g/mol  logS: -5.15733  SlogP: -3.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612489  Sterimol/B1: 2.49257  Sterimol/B2: 3.01656  Sterimol/B3: 6.34497
  Sterimol/B4: 6.81467  Sterimol/L: 20.096 
 
 Surface and Volume Properties
  Accessible surface: 720.328  Positive charged surface: 410.569  Negative charged surface: 309.759  Volume: 407.625
  Hydrophobic surface: 257.821  Hydrophilic surface: 462.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02457554
NCID-ZINC05386047