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CHEMSTAR-ZINC02303463

 MMsINC code: MMs01080904
Type: Ionized
Formula: C15H7ClNO4S2-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C\1/SC(=S)NC/1=O
InChI:   InChI=1/C15H8ClNO4S2/c16-10-3-1-7(5-9(10)14(19)20)11-4-2-8(21-11)6-12-13(18)17-15(22)23-12/h1-6H,(H,19,20)(H,17,18,22)/p-1/b12-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.809 g/mol  logS: -7.45483  SlogP: 2.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00735465  Sterimol/B1: 2.93937  Sterimol/B2: 2.95323  Sterimol/B3: 4.12753
  Sterimol/B4: 7.63502  Sterimol/L: 15.142 
 
 Surface and Volume Properties
  Accessible surface: 551.783  Positive charged surface: 177.823  Negative charged surface: 373.96  Volume: 289.875
  Hydrophobic surface: 281.506  Hydrophilic surface: 270.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01080903
CHEMSTAR-ZINC02303463