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PUBCHEM-ZINC03815572

 MMsINC code: MMs03077179
Type: Neutral
Formula: C21H19N5O3S2
SMILES:   s1c2c(nccc2)cc1S(=O)(=O)NC1CCN(Cc2cc3c(cc2)ccnc3N)C1=O
InChI:   InChI=1/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.547 g/mol  logS: -4.58218  SlogP: 2.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159331  Sterimol/B1: 3.13149  Sterimol/B2: 3.21877  Sterimol/B3: 6.42291
  Sterimol/B4: 9.22948  Sterimol/L: 15.1696 
 
 Surface and Volume Properties
  Accessible surface: 648.89  Positive charged surface: 399.825  Negative charged surface: 239.528  Volume: 390
  Hydrophobic surface: 447.226  Hydrophilic surface: 201.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.