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ACROSORGANICS-ZINC02034614

 MMsINC code: MMs00012542
Type: Neutral
Formula: C5H9NS
SMILES:   S=C=NC(C)(C)C
InChI:   InChI=1/C5H9NS/c1-5(2,3)6-4-7/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.2 g/mol  logS: -1.72624  SlogP: 1.8877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.445668  Sterimol/B1: 2.31623  Sterimol/B2: 2.37503  Sterimol/B3: 3.86624
  Sterimol/B4: 4.87421  Sterimol/L: 9.65955 
 
 Surface and Volume Properties
  Accessible surface: 296.537  Positive charged surface: 155.94  Negative charged surface: 140.598  Volume: 122.5
  Hydrophobic surface: 134.625  Hydrophilic surface: 161.912
 
 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.