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NCID-ZINC01727402

 MMsINC code: MMs02350977
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C16H13N3O3S2/c20-14(10-4-2-1-3-5-10)17-7-6-13-18-11(8-23-13)15-19-12(9-24-15)16(21)22/h1-5,8-9H,6-7H2,(H,17,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -3.70824  SlogP: 2.93727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366555  Sterimol/B1: 3.19674  Sterimol/B2: 3.6329  Sterimol/B3: 3.98078
  Sterimol/B4: 5.35465  Sterimol/L: 20.5886 
 
 Surface and Volume Properties
  Accessible surface: 616.098  Positive charged surface: 305.509  Negative charged surface: 310.589  Volume: 306.5
  Hydrophobic surface: 438.794  Hydrophilic surface: 177.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02350978
NCID-ZINC01727402