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ASINEX-ZINC00970526

 MMsINC code: MMs00226669
Type: Neutral
Formula: C21H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2C)c1NC(=O)c1sccc1
InChI:   InChI=1/C21H20N2O2S2/c1-13-7-2-4-9-15(13)22-20(25)18-14-8-3-5-10-16(14)27-21(18)23-19(24)17-11-6-12-26-17/h2,4,6-7,9,11-12H,3,5,8,10H2,1H3,(H,22,25)(H,23,24)

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Potential Energy
Epot(MMFF94)=89.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -6.34582  SlogP: 5.50136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102025  Sterimol/B1: 2.33365  Sterimol/B2: 4.23317  Sterimol/B3: 5.86539
  Sterimol/B4: 9.50721  Sterimol/L: 15.6004 
 
 Surface and Volume Properties
  Accessible surface: 641.839  Positive charged surface: 358.207  Negative charged surface: 283.632  Volume: 365.5
  Hydrophobic surface: 581.374  Hydrophilic surface: 60.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.