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ENAMINE-ZINC02755672

 MMsINC code: MMs01287321
Type: Ionized
Formula: C16H12ClN2O3S2-
SMILES:   Clc1c2c(sc1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)cccc2
InChI:   InChI=1/C16H13ClN2O3S2/c17-14-12-3-1-2-4-13(12)23-15(14)16(20)19-9-10-5-7-11(8-6-10)24(18,21)22/h1-8H,9H2,(H3,18,19,20,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -5.93755  SlogP: 3.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406958  Sterimol/B1: 3.55499  Sterimol/B2: 3.61658  Sterimol/B3: 3.73534
  Sterimol/B4: 6.13057  Sterimol/L: 18.483 
 
 Surface and Volume Properties
  Accessible surface: 590.959  Positive charged surface: 237.141  Negative charged surface: 348.202  Volume: 313.5
  Hydrophobic surface: 443.551  Hydrophilic surface: 147.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01287320
ENAMINE-ZINC02755672