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CHEMSTAR-ZINC01012735

 MMsINC code: MMs01077126
Type: Neutral
Formula: C20H14N2O3S
SMILES:   s1cccc1C(=O)Nc1cc(NC(=O)c2oc3c(c2)cccc3)ccc1
InChI:   InChI=1/C20H14N2O3S/c23-19(17-11-13-5-1-2-8-16(13)25-17)21-14-6-3-7-15(12-14)22-20(24)18-9-4-10-26-18/h1-12H,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -6.72978  SlogP: 4.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196942  Sterimol/B1: 3.01282  Sterimol/B2: 3.15808  Sterimol/B3: 3.8561
  Sterimol/B4: 7.54156  Sterimol/L: 19.8894 
 
 Surface and Volume Properties
  Accessible surface: 621.089  Positive charged surface: 309.216  Negative charged surface: 305.525  Volume: 328.125
  Hydrophobic surface: 528.62  Hydrophilic surface: 92.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.