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ASINEX-ZINC00974098

 MMsINC code: MMs00226948
Type: Ionized
Formula: C16H9ClNO4S2-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC(=O)[O-])C/1=O
InChI:   InChI=1/C16H10ClNO4S2/c17-10-3-1-2-9(6-10)12-5-4-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/p-1/b13-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -7.37528  SlogP: 2.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147511  Sterimol/B1: 2.3807  Sterimol/B2: 3.28635  Sterimol/B3: 3.89588
  Sterimol/B4: 7.65222  Sterimol/L: 18.7626 
 
 Surface and Volume Properties
  Accessible surface: 573.184  Positive charged surface: 206.172  Negative charged surface: 367.012  Volume: 310
  Hydrophobic surface: 357.452  Hydrophilic surface: 215.732
 
 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:


MMs00226947
ASINEX-ZINC00974098