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PUBCHEM-ZINC02967486

 MMsINC code: MMs02968817
Type: Ionized
Formula: C16H11ClNO5S3-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(CCS(=O)(=O)[O-])C\1=O
InChI:   InChI=1/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/p-1/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.917 g/mol  logS: -7.21106  SlogP: 3.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325909  Sterimol/B1: 2.86837  Sterimol/B2: 3.0797  Sterimol/B3: 3.25437
  Sterimol/B4: 8.48113  Sterimol/L: 16.5245 
 
 Surface and Volume Properties
  Accessible surface: 609.96  Positive charged surface: 199.639  Negative charged surface: 410.321  Volume: 336
  Hydrophobic surface: 366.403  Hydrophilic surface: 243.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02968816
PUBCHEM-ZINC02967486