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NCID-ZINC01673566

 MMsINC code: MMs02309417
Type: Neutral
Formula: C9H20N2S
SMILES:   S=C(NCCCCCC)NCC
InChI:   InChI=1/C9H20N2S/c1-3-5-6-7-8-11-9(12)10-4-2/h3-8H2,1-2H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.74292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.339 g/mol  logS: -3.22282  SlogP: 2.0507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222916  Sterimol/B1: 2.25406  Sterimol/B2: 2.37488  Sterimol/B3: 2.37577
  Sterimol/B4: 5.01001  Sterimol/L: 17.0368 
 
 Surface and Volume Properties
  Accessible surface: 456.217  Positive charged surface: 339.59  Negative charged surface: 116.627  Volume: 210
  Hydrophobic surface: 315.24  Hydrophilic surface: 140.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.