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PUBCHEM-ZINC03035917

 MMsINC code: MMs02983835
Type: Ionized
Formula: C17H11ClNO4S2-
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C/1\SC(=S)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C17H12ClNO4S2/c1-9-2-3-10(6-12(9)18)13-5-4-11(23-13)7-14-16(22)19(8-15(20)21)17(24)25-14/h2-7H,8H2,1H3,(H,20,21)/p-1/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -7.53575  SlogP: 2.85952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298826  Sterimol/B1: 3.09747  Sterimol/B2: 3.33349  Sterimol/B3: 3.75059
  Sterimol/B4: 8.23831  Sterimol/L: 16.7337 
 
 Surface and Volume Properties
  Accessible surface: 588.02  Positive charged surface: 221.02  Negative charged surface: 367  Volume: 326.125
  Hydrophobic surface: 378.485  Hydrophilic surface: 209.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02983834
PUBCHEM-ZINC03035917