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CHEMBRIDGE-ZINC03909038

 MMsINC code: MMs00757555
Type: Ionized
Formula: C13H9Cl2N2O2S-
SMILES:   Clc1sc(Cl)cc1/C(=N/Nc1ccc(cc1)C(=O)[O-])/C
InChI:   InChI=1/C13H10Cl2N2O2S/c1-7(10-6-11(14)20-12(10)15)16-17-9-4-2-8(3-5-9)13(18)19/h2-6,17H,1H3,(H,18,19)/p-1/b16-7-

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Potential Energy
Epot(MMFF94)=62.1138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.199 g/mol  logS: -5.28777  SlogP: 3.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473478  Sterimol/B1: 2.1242  Sterimol/B2: 3.24457  Sterimol/B3: 4.40612
  Sterimol/B4: 8.22109  Sterimol/L: 14.8667 
 
 Surface and Volume Properties
  Accessible surface: 526.567  Positive charged surface: 182.592  Negative charged surface: 343.975  Volume: 270.5
  Hydrophobic surface: 420.803  Hydrophilic surface: 105.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00757554
CHEMBRIDGE-ZINC03909038