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ASINEX-ZINC00138361

 MMsINC code: MMs00081293
Type: Ionized
Formula: C14H12NO2S-
SMILES:   S1CC(NC1c1c2c(ccc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/p-1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -4.281  SlogP: 1.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720891  Sterimol/B1: 3.29516  Sterimol/B2: 3.78407  Sterimol/B3: 3.80451
  Sterimol/B4: 6.73915  Sterimol/L: 13.1604 
 
 Surface and Volume Properties
  Accessible surface: 450.355  Positive charged surface: 223.758  Negative charged surface: 216.528  Volume: 239.75
  Hydrophobic surface: 319.924  Hydrophilic surface: 130.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00081292
ASINEX-ZINC00138361