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PUBCHEM-ZINC00574088

 MMsINC code: MMs02707664
Type: Neutral
Formula: C10H9IN2S
SMILES:   Ic1ccc(Nc2scc(n2)C)cc1
InChI:   InChI=1/C10H9IN2S/c1-7-6-14-10(12-7)13-9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.166 g/mol  logS: -3.78148  SlogP: 3.79972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262107  Sterimol/B1: 2.52687  Sterimol/B2: 2.93057  Sterimol/B3: 3.65504
  Sterimol/B4: 4.07688  Sterimol/L: 14.8841 
 
 Surface and Volume Properties
  Accessible surface: 440.497  Positive charged surface: 193.053  Negative charged surface: 247.444  Volume: 214.125
  Hydrophobic surface: 393.184  Hydrophilic surface: 47.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.