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NCID-ZINC01607310

 MMsINC code: MMs02259126
Type: Neutral
Formula: C12H28N2S2
SMILES:   S(SCCN(CC)CC)CCN(CC)CC
InChI:   InChI=1/C12H28N2S2/c1-5-13(6-2)9-11-15-16-12-10-14(7-3)8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.502 g/mol  logS: -2.79084  SlogP: 3.0514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077361  Sterimol/B1: 2.19744  Sterimol/B2: 2.6695  Sterimol/B3: 5.88554
  Sterimol/B4: 6.26098  Sterimol/L: 15.7625 
 
 Surface and Volume Properties
  Accessible surface: 563.901  Positive charged surface: 407.073  Negative charged surface: 156.828  Volume: 290.625
  Hydrophobic surface: 407.073  Hydrophilic surface: 156.828
 
 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


MMs02259127
NCID-ZINC01607310