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ENAMINE-ZINC06881318

 MMsINC code: MMs01709538
Type: Neutral
Formula: C12H18N2S
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)C(N)=N
InChI:   InChI=1/C12H18N2S/c1-12(2,3)10-6-4-9(5-7-10)8-15-11(13)14/h4-7H,8H2,1-3H3,(H3,13,14)

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Potential Energy
Epot(MMFF94)=23.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -4.90518  SlogP: 3.37717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807075  Sterimol/B1: 2.4207  Sterimol/B2: 2.89506  Sterimol/B3: 4.34144
  Sterimol/B4: 4.77998  Sterimol/L: 14.7486 
 
 Surface and Volume Properties
  Accessible surface: 464.113  Positive charged surface: 299.218  Negative charged surface: 164.895  Volume: 233
  Hydrophobic surface: 252.474  Hydrophilic surface: 211.639
 
 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.