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ENAMINE-ZINC03342632

 MMsINC code: MMs01384087
Type: Neutral
Formula: C16H17N3S2
SMILES:   S1C=C(NN=C1Nc1ccc(cc1)C(C)C)c1sccc1
InChI:   InChI=1/C16H17N3S2/c1-11(2)12-5-7-13(8-6-12)17-16-19-18-14(10-21-16)15-4-3-9-20-15/h3-11,18H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=100.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -5.39705  SlogP: 4.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278067  Sterimol/B1: 2.51291  Sterimol/B2: 3.5976  Sterimol/B3: 4.30725
  Sterimol/B4: 4.66053  Sterimol/L: 18.5364 
 
 Surface and Volume Properties
  Accessible surface: 558.583  Positive charged surface: 293.852  Negative charged surface: 264.731  Volume: 298.5
  Hydrophobic surface: 422.507  Hydrophilic surface: 136.076
 
 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.