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ASINEX-ZINC00370748

 MMsINC code: MMs00125504
Type: Neutral
Formula: C10H7IN2OS
SMILES:   Ic1ccc(cc1)C(=O)Nc1sccn1
InChI:   InChI=1/C10H7IN2OS/c11-8-3-1-7(2-4-8)9(14)13-10-12-5-6-15-10/h1-6H,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.149 g/mol  logS: -3.81776  SlogP: 3  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.32552e-07  Sterimol/B1: 2.35574  Sterimol/B2: 2.36026  Sterimol/B3: 2.50537
  Sterimol/B4: 5.12817  Sterimol/L: 15.5618 
 
 Surface and Volume Properties
  Accessible surface: 438.866  Positive charged surface: 180.705  Negative charged surface: 258.161  Volume: 216
  Hydrophobic surface: 371.766  Hydrophilic surface: 67.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.