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MAYBRIDGE-ZINC01026317

 MMsINC code: MMs02148490
Type: Neutral
Formula: C12H11IN2O3S2
SMILES:   Ic1ccsc1C(=O)NNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H11IN2O3S2/c1-8-2-4-9(5-3-8)20(17,18)15-14-12(16)11-10(13)6-7-19-11/h2-7,15H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.267 g/mol  logS: -4.83  SlogP: 2.28442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502891  Sterimol/B1: 2.6382  Sterimol/B2: 3.08418  Sterimol/B3: 4.05675
  Sterimol/B4: 7.42207  Sterimol/L: 15.3961 
 
 Surface and Volume Properties
  Accessible surface: 538.311  Positive charged surface: 202.705  Negative charged surface: 335.606  Volume: 281.625
  Hydrophobic surface: 420.892  Hydrophilic surface: 117.419
 
 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.