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PUBCHEM-ZINC01010589

 MMsINC code: MMs02756305
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChI:   InChI=1/C18H15N3O2S/c22-16(12-13-6-2-1-3-7-13)20-15-9-5-4-8-14(15)17(23)21-18-19-10-11-24-18/h1-11H,12H2,(H,20,22)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.8577  SlogP: 3.57657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041681  Sterimol/B1: 3.28039  Sterimol/B2: 4.1004  Sterimol/B3: 4.80654
  Sterimol/B4: 7.17757  Sterimol/L: 17.8225 
 
 Surface and Volume Properties
  Accessible surface: 588.797  Positive charged surface: 339.252  Negative charged surface: 249.545  Volume: 311.375
  Hydrophobic surface: 499.401  Hydrophilic surface: 89.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.