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PUBCHEM-ZINC06855111

 MMsINC code: MMs03874824
Type: Neutral
Formula: C12H20N2S
SMILES:   S=C(NC1CC1)NCCC=1CCCCC=1
InChI:   InChI=1/C12H20N2S/c15-12(14-11-6-7-11)13-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -3.3407  SlogP: 2.5034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532867  Sterimol/B1: 3.58506  Sterimol/B2: 3.609  Sterimol/B3: 3.75819
  Sterimol/B4: 3.98711  Sterimol/L: 15.7918 
 
 Surface and Volume Properties
  Accessible surface: 489.374  Positive charged surface: 338.88  Negative charged surface: 150.494  Volume: 240
  Hydrophobic surface: 334.813  Hydrophilic surface: 154.561
 
 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.