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PUBCHEM-ZINC00027634

 MMsINC code: MMs02627050
Type: Neutral
Formula: C9H16N2O2S2
SMILES:   S(N1CCOCC1)C(=S)N1CCOCC1
InChI:   InChI=1/C9H16N2O2S2/c14-9(10-1-5-12-6-2-10)15-11-3-7-13-8-4-11/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.371 g/mol  logS: -2.53269  SlogP: 0.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753463  Sterimol/B1: 2.7294  Sterimol/B2: 3.23358  Sterimol/B3: 3.40758
  Sterimol/B4: 5.06462  Sterimol/L: 12.9941 
 
 Surface and Volume Properties
  Accessible surface: 435.058  Positive charged surface: 342.815  Negative charged surface: 92.2432  Volume: 224.125
  Hydrophobic surface: 360.716  Hydrophilic surface: 74.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.