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ENAMINE-ZINC03186288

 MMsINC code: MMs01299534
Type: Neutral
Formula: C20H18N3OPS
SMILES:   S1C(=CP(=O)(Nc2n[nH]c(c2)C)C=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H18N3OPS/c1-15-12-20(22-21-15)23-25(24)13-18(16-8-4-2-5-9-16)26-19(14-25)17-10-6-3-7-11-17/h2-14H,1H3,(H2,21,22,23,24)

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Potential Energy
Epot(MMFF94)=85.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.424 g/mol  logS: -4.44115  SlogP: 5.08192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117567  Sterimol/B1: 2.51016  Sterimol/B2: 3.06425  Sterimol/B3: 5.23257
  Sterimol/B4: 10.6392  Sterimol/L: 17.1469 
 
 Surface and Volume Properties
  Accessible surface: 646.552  Positive charged surface: 353.932  Negative charged surface: 292.62  Volume: 353.75
  Hydrophobic surface: 504.014  Hydrophilic surface: 142.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.