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PUBCHEM-ZINC06095534

 MMsINC code: MMs03541613
Type: Ionized
Formula: C8H5ClN3O2S2-
SMILES:   Clc1ccccc1-c1sc(S(=O)([O-])=[NH])nn1
InChI:   InChI=1/C8H5ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H-,10,13,14)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.732 g/mol  logS: -4.99404  SlogP: 1.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441611  Sterimol/B1: 2.47225  Sterimol/B2: 2.87802  Sterimol/B3: 3.85085
  Sterimol/B4: 6.17171  Sterimol/L: 13.8747 
 
 Surface and Volume Properties
  Accessible surface: 429.21  Positive charged surface: 127.927  Negative charged surface: 301.283  Volume: 203
  Hydrophobic surface: 272.463  Hydrophilic surface: 156.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03541612
PUBCHEM-ZINC06095534