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CHEMBRIDGE-ZINC00283680

 MMsINC code: MMs00601101
Type: Neutral
Formula: C9H8INO2S
SMILES:   Ic1sc(C(OCC)=O)c(C)c1C#N
InChI:   InChI=1/C9H8INO2S/c1-3-13-9(12)7-5(2)6(4-11)8(10)14-7/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.138 g/mol  logS: -3.71467  SlogP: 2.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224383  Sterimol/B1: 2.3752  Sterimol/B2: 2.51369  Sterimol/B3: 4.35428
  Sterimol/B4: 5.27184  Sterimol/L: 13.949 
 
 Surface and Volume Properties
  Accessible surface: 439.12  Positive charged surface: 186.868  Negative charged surface: 252.252  Volume: 211.75
  Hydrophobic surface: 322.676  Hydrophilic surface: 116.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.