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CHEMDIV-ZINC06750665

 MMsINC code: MMs01013462
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1cccc1CNC(=O)C=1C(=O)N2C(=NC=1C)C=CC=C2
InChI:   InChI=1/C15H13N3O2S/c1-10-13(14(19)16-9-11-5-4-8-21-11)15(20)18-7-3-2-6-12(18)17-10/h2-8H,9H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -3.55073  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330768  Sterimol/B1: 1.97173  Sterimol/B2: 3.24686  Sterimol/B3: 3.87828
  Sterimol/B4: 8.59904  Sterimol/L: 15.0525 
 
 Surface and Volume Properties
  Accessible surface: 521.842  Positive charged surface: 278.495  Negative charged surface: 243.347  Volume: 269.5
  Hydrophobic surface: 440.889  Hydrophilic surface: 80.953
 
 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.