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PUBCHEM-ZINC06344019

 MMsINC code: MMs03677649
Type: Neutral
Formula: C21H15N3O2S
SMILES:   s1c2c(nc1N(NC(=O)c1ccccc1)C(=O)c1ccccc1)cccc2
InChI:   InChI=1/C21H15N3O2S/c25-19(15-9-3-1-4-10-15)23-24(20(26)16-11-5-2-6-12-16)21-22-17-13-7-8-14-18(17)27-21/h1-14H,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.436 g/mol  logS: -6.58812  SlogP: 4.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633328  Sterimol/B1: 2.31824  Sterimol/B2: 3.54763  Sterimol/B3: 3.91623
  Sterimol/B4: 10.0662  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 609.866  Positive charged surface: 305.515  Negative charged surface: 304.351  Volume: 341
  Hydrophobic surface: 530.538  Hydrophilic surface: 79.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.