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PUBCHEM-ZINC02038983

 MMsINC code: MMs02862520
Type: Neutral
Formula: C12H15IN2O5S
SMILES:   ICC(OCCNS(=O)(=O)c1ccc(NC(=O)C)cc1)=O
InChI:   InChI=1/C12H15IN2O5S/c1-9(16)15-10-2-4-11(5-3-10)21(18,19)14-6-7-20-12(17)8-13/h2-5,14H,6-8H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.231 g/mol  logS: -3.64875  SlogP: 0.9015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0829637  Sterimol/B1: 3.22452  Sterimol/B2: 4.1027  Sterimol/B3: 4.72954
  Sterimol/B4: 6.84744  Sterimol/L: 18.1942 
 
 Surface and Volume Properties
  Accessible surface: 587.82  Positive charged surface: 299.634  Negative charged surface: 288.186  Volume: 292.5
  Hydrophobic surface: 421.877  Hydrophilic surface: 165.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.