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NCID-ZINC01686862

 MMsINC code: MMs02319677
Type: Neutral
Formula: C9H18N2OS2
SMILES:   S(CC(=O)N(C)C)C(=S)N(CC)CC
InChI:   InChI=1/C9H18N2OS2/c1-5-11(6-2)9(13)14-7-8(12)10(3)4/h5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.388 g/mol  logS: -2.89786  SlogP: 1.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522404  Sterimol/B1: 2.46106  Sterimol/B2: 2.4942  Sterimol/B3: 3.67486
  Sterimol/B4: 6.53487  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 465.039  Positive charged surface: 335.799  Negative charged surface: 129.239  Volume: 231.125
  Hydrophobic surface: 318.28  Hydrophilic surface: 146.759
 
 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.