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ENAMINE-ZINC03389277

 MMsINC code: MMs01412642
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c2CCC(Cc2cc1C(=O)NNC(=C)c1ncccc1)C
InChI:   InChI=1/C17H19N3OS/c1-11-6-7-15-13(9-11)10-16(22-15)17(21)20-19-12(2)14-5-3-4-8-18-14/h3-5,8,10-11,19H,2,6-7,9H2,1H3,(H,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -3.86346  SlogP: 3.17314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00856287  Sterimol/B1: 2.77456  Sterimol/B2: 3.12417  Sterimol/B3: 3.47437
  Sterimol/B4: 4.93259  Sterimol/L: 19.6022 
 
 Surface and Volume Properties
  Accessible surface: 574.523  Positive charged surface: 359.133  Negative charged surface: 215.39  Volume: 305.125
  Hydrophobic surface: 444.012  Hydrophilic surface: 130.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.