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CHEMBRIDGE-ZINC00056260

 MMsINC code: MMs00585159
Type: Neutral
Formula: C21H23NOS
SMILES:   S(Cc1ccccc1)C1=NC2(CC13C=CC(=O)C=C3)CCCCC2
InChI:   InChI=1/C21H23NOS/c23-18-9-13-20(14-10-18)16-21(11-5-2-6-12-21)22-19(20)24-15-17-7-3-1-4-8-17/h1,3-4,7-10,13-14H,2,5-6,11-12,15-16H2

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Potential Energy
Epot(MMFF94)=78.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.487 g/mol  logS: -5.77702  SlogP: 5.3728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169276  Sterimol/B1: 3.79143  Sterimol/B2: 3.96689  Sterimol/B3: 4.70717
  Sterimol/B4: 7.91514  Sterimol/L: 14.6362 
 
 Surface and Volume Properties
  Accessible surface: 588.151  Positive charged surface: 357.394  Negative charged surface: 230.757  Volume: 338.625
  Hydrophobic surface: 505.98  Hydrophilic surface: 82.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.