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NCID-ZINC01655753

MMsINC code: MMs02294353

Type: Neutral
Formula: C15H14N6O2S
SMILES:   S=C1NC(=Nc2ncc(nc12)CN(C)c1ccc(cc1)C(O)=O)N
InChI:   InChI=1/C15H14N6O2S/c1-21(10-4-2-8(3-5-10)14(22)23)7-9-6-17-12-11(18-9)13(24)20-15(16)19-12/h2-6H,7H2,1H3,(H,22,23)(H3,16,17,19,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.383 g/mol  logS: -3.15747  SlogP: 1.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860127  Sterimol/B1: 2.3413  Sterimol/B2: 3.18618  Sterimol/B3: 4.24898
  Sterimol/B4: 7.53589  Sterimol/L: 16.0254 
 
 Surface and Volume Properties
  Accessible surface: 554.315  Positive charged surface: 346.492  Negative charged surface: 207.823  Volume: 298.875
  Hydrophobic surface: 221.821  Hydrophilic surface: 332.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02294354
NCID-ZINC01655753