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ENAMINE-ZINC00211082

 MMsINC code: MMs01226874
Type: Neutral
Formula: C17H13N2O3S-
SMILES:   S=C1Nc2c(ccc(c2)C(=O)[O-])C(=O)N1CCc1ccccc1
InChI:   InChI=1/C17H14N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=39.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -5.12609  SlogP: 1.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157799  Sterimol/B1: 2.77605  Sterimol/B2: 2.79144  Sterimol/B3: 3.79598
  Sterimol/B4: 5.93681  Sterimol/L: 17.9378 
 
 Surface and Volume Properties
  Accessible surface: 542.113  Positive charged surface: 252.459  Negative charged surface: 289.654  Volume: 292
  Hydrophobic surface: 341.001  Hydrophilic surface: 201.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01226875
ENAMINE-ZINC00211082