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CHEMBRIDGE-ZINC01108445

 MMsINC code: MMs00660906
Type: Ionized
Formula: C18H13ClNO4S-
SMILES:   Clc1ccc(N2C(=O)C(Sc3ccccc3C(=O)[O-])CC2=O)cc1C
InChI:   InChI=1/C18H14ClNO4S/c1-10-8-11(6-7-13(10)19)20-16(21)9-15(17(20)22)25-14-5-3-2-4-12(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.824 g/mol  logS: -5.8394  SlogP: 2.43612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997714  Sterimol/B1: 2.04807  Sterimol/B2: 2.65818  Sterimol/B3: 5.41188
  Sterimol/B4: 8.57795  Sterimol/L: 14.7589 
 
 Surface and Volume Properties
  Accessible surface: 558.779  Positive charged surface: 248.312  Negative charged surface: 310.467  Volume: 320.25
  Hydrophobic surface: 414.492  Hydrophilic surface: 144.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00660905
CHEMBRIDGE-ZINC01108445