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ACROSORGANICS-ZINC03805958

 MMsINC code: MMs00015103
Type: Neutral
Formula: C5H9NS2
SMILES:   SC(=S)N1CCCC1
InChI:   InChI=1/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.266 g/mol  logS: -2.72582  SlogP: 1.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116504  Sterimol/B1: 2.50577  Sterimol/B2: 2.57349  Sterimol/B3: 3.09506
  Sterimol/B4: 5.11765  Sterimol/L: 9.55426 
 
 Surface and Volume Properties
  Accessible surface: 319.538  Positive charged surface: 186.773  Negative charged surface: 132.765  Volume: 136.125
  Hydrophobic surface: 199.048  Hydrophilic surface: 120.49
 
 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.