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COMGENEX-ZINC06682146

 MMsINC code: MMs01180312
Type: Neutral
Formula: C23H22N2OS
SMILES:   s1c2c(cc1C(=O)N(CC1C3CC(C1)C=C3)Cc1cccnc1)cccc2
InChI:   InChI=1/C23H22N2OS/c26-23(22-12-19-5-1-2-6-21(19)27-22)25(14-17-4-3-9-24-13-17)15-20-11-16-7-8-18(20)10-16/h1-9,12-13,16,18,20H,10-11,14-15H2/t16-,18+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=140.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -5.01136  SlogP: 5.4173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137474  Sterimol/B1: 2.79505  Sterimol/B2: 3.45247  Sterimol/B3: 4.65387
  Sterimol/B4: 9.60083  Sterimol/L: 14.9284 
 
 Surface and Volume Properties
  Accessible surface: 599.168  Positive charged surface: 388.668  Negative charged surface: 205.041  Volume: 365.125
  Hydrophobic surface: 532.177  Hydrophilic surface: 66.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.