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ENAMINE-ZINC03353273

 MMsINC code: MMs01390971
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)c1cccnc1)C
InChI:   InChI=1/C16H15N3OS/c1-9-4-5-11-12(7-9)21-16-13(11)15(20)18-14(19-16)10-3-2-6-17-8-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,18,19,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.27025  SlogP: 3.08954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145662  Sterimol/B1: 2.79989  Sterimol/B2: 3.09829  Sterimol/B3: 3.84329
  Sterimol/B4: 4.91147  Sterimol/L: 17.2039 
 
 Surface and Volume Properties
  Accessible surface: 507.433  Positive charged surface: 338.203  Negative charged surface: 169.23  Volume: 273.75
  Hydrophobic surface: 401.529  Hydrophilic surface: 105.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.