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PUBCHEM-ZINC03213016

 MMsINC code: MMs03008126
Type: Neutral
Formula: C17H10N2O2S
SMILES:   s1ccnc1N1C(=O)c2c(-c3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C17H10N2O2S/c20-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(21)19(15)17-18-9-10-22-17/h1-10H

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Potential Energy
Epot(MMFF94)=164.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.345 g/mol  logS: -5.65634  SlogP: 3.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254562  Sterimol/B1: 3.01804  Sterimol/B2: 3.44247  Sterimol/B3: 3.71906
  Sterimol/B4: 8.74062  Sterimol/L: 13.3268 
 
 Surface and Volume Properties
  Accessible surface: 486.248  Positive charged surface: 233.654  Negative charged surface: 242.131  Volume: 271.5
  Hydrophobic surface: 424.5  Hydrophilic surface: 61.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.