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NCID-ZINC01688643

 MMsINC code: MMs02321260
Type: Neutral
Formula: C5H6INS
SMILES:   Ic1sc(nc1C)C
InChI:   InChI=1/C5H6INS/c1-3-5(6)8-4(2)7-3/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.08 g/mol  logS: -1.86297  SlogP: 2.36454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447364  Sterimol/B1: 2.37507  Sterimol/B2: 2.42892  Sterimol/B3: 2.51202
  Sterimol/B4: 5.74028  Sterimol/L: 9.8488 
 
 Surface and Volume Properties
  Accessible surface: 330.867  Positive charged surface: 134.03  Negative charged surface: 196.837  Volume: 143.875
  Hydrophobic surface: 317.773  Hydrophilic surface: 13.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.