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PUBCHEM-ZINC05780491

 MMsINC code: MMs03383372
Type: Neutral
Formula: C11H10ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)NC(=O)NC
InChI:   InChI=1/C11H10ClN3O2S2/c1-13-10(17)15-9(16)5-18-11-14-7-4-6(12)2-3-8(7)19-11/h2-4H,5H2,1H3,(H2,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.805 g/mol  logS: -4.82852  SlogP: 2.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00458185  Sterimol/B1: 2.37517  Sterimol/B2: 2.37545  Sterimol/B3: 3.85829
  Sterimol/B4: 4.1233  Sterimol/L: 19.2279 
 
 Surface and Volume Properties
  Accessible surface: 518.942  Positive charged surface: 267.666  Negative charged surface: 251.276  Volume: 256
  Hydrophobic surface: 339.398  Hydrophilic surface: 179.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.