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PUBCHEM-ZINC03627938

 MMsINC code: MMs03026450
Type: Neutral
Formula: C7H14N2S2
SMILES:   SC(=S)N1CCN(CC1)CC
InChI:   InChI=1/C7H14N2S2/c1-2-8-3-5-9(6-4-8)7(10)11/h2-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.335 g/mol  logS: -2.54738  SlogP: 0.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986306  Sterimol/B1: 2.94755  Sterimol/B2: 3.16008  Sterimol/B3: 3.20968
  Sterimol/B4: 4.49353  Sterimol/L: 12.1007 
 
 Surface and Volume Properties
  Accessible surface: 382.623  Positive charged surface: 250.262  Negative charged surface: 132.36  Volume: 184.125
  Hydrophobic surface: 242.021  Hydrophilic surface: 140.602
 
 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


MMs03026451
PUBCHEM-ZINC03627938