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ENAMINE-ZINC02641167

 MMsINC code: MMs01269176
Type: Neutral
Formula: C9H20N2S
SMILES:   S=C(NC(CCCC(C)C)C)N
InChI:   InChI=1/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.74505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.339 g/mol  logS: -3.66246  SlogP: 2.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777986  Sterimol/B1: 2.85687  Sterimol/B2: 4.03677  Sterimol/B3: 4.06477
  Sterimol/B4: 4.72086  Sterimol/L: 12.7929 
 
 Surface and Volume Properties
  Accessible surface: 434.455  Positive charged surface: 300.33  Negative charged surface: 134.124  Volume: 207.75
  Hydrophobic surface: 235  Hydrophilic surface: 199.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.