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PUBCHEM-ZINC06762862

 MMsINC code: MMs03856285
Type: Ionized
Formula: C13H11N2O3S2-
SMILES:   S1\C(=C\c2ccc(SC)cc2)\C(=O)N=C1NCC(=O)[O-]
InChI:   InChI=1/C13H12N2O3S2/c1-19-9-4-2-8(3-5-9)6-10-12(18)15-13(20-10)14-7-11(16)17/h2-6H,7H2,1H3,(H,16,17)(H,14,15,18)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -4.46312  SlogP: 0.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406933  Sterimol/B1: 2.41864  Sterimol/B2: 3.19884  Sterimol/B3: 3.6679
  Sterimol/B4: 4.94503  Sterimol/L: 18.7288 
 
 Surface and Volume Properties
  Accessible surface: 526.215  Positive charged surface: 259.437  Negative charged surface: 266.778  Volume: 264.375
  Hydrophobic surface: 275.68  Hydrophilic surface: 250.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03856284
PUBCHEM-ZINC06762862