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NCID-ZINC01565190

 MMsINC code: MMs02226789
Type: Neutral
Formula: C12H20N2S
SMILES:   S=C(NC1C2CC3CC1CC(C2)C3)NC
InChI:   InChI=1/C12H20N2S/c1-13-12(15)14-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H2,13,14,15)/t7-,8+,9-,10+,11-

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Potential Energy
Epot(MMFF94)=29.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -3.52201  SlogP: 1.905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185603  Sterimol/B1: 3.87225  Sterimol/B2: 3.89034  Sterimol/B3: 3.92732
  Sterimol/B4: 4.12126  Sterimol/L: 12.5173 
 
 Surface and Volume Properties
  Accessible surface: 419.392  Positive charged surface: 326.742  Negative charged surface: 92.6493  Volume: 224.75
  Hydrophobic surface: 336.684  Hydrophilic surface: 82.708
 
 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.