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MAYBRIDGE-ZINC01041485

 MMsINC code: MMs02154233
Type: Neutral
Formula: C11H15IN2O3S
SMILES:   Ic1ccc(NC(=S)NC(CO)(CO)CO)cc1
InChI:   InChI=1/C11H15IN2O3S/c12-8-1-3-9(4-2-8)13-10(18)14-11(5-15,6-16)7-17/h1-4,15-17H,5-7H2,(H2,13,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.222 g/mol  logS: -3.02873  SlogP: 0.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096232  Sterimol/B1: 3.08702  Sterimol/B2: 3.4574  Sterimol/B3: 3.60347
  Sterimol/B4: 4.89312  Sterimol/L: 16.1827 
 
 Surface and Volume Properties
  Accessible surface: 508.04  Positive charged surface: 289.817  Negative charged surface: 218.223  Volume: 264.75
  Hydrophobic surface: 310.515  Hydrophilic surface: 197.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.