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CHEMBLOCK-ZINC00087621

 MMsINC code: MMs00495619
Type: Ionized
Formula: C10H8Cl2NO3S-
SMILES:   Clc1cc(Cl)cc(C2SCC(N2)C(=O)[O-])c1O
InChI:   InChI=1/C10H9Cl2NO3S/c11-4-1-5(8(14)6(12)2-4)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16)/p-1/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.15 g/mol  logS: -3.50975  SlogP: 1.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863392  Sterimol/B1: 3.47951  Sterimol/B2: 3.64653  Sterimol/B3: 4.38459
  Sterimol/B4: 5.22155  Sterimol/L: 13.482 
 
 Surface and Volume Properties
  Accessible surface: 444.831  Positive charged surface: 159.283  Negative charged surface: 285.548  Volume: 224.875
  Hydrophobic surface: 265.575  Hydrophilic surface: 179.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00495618
CHEMBLOCK-ZINC00087621