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ASINEX-ZINC00798217

 MMsINC code: MMs00168832
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2OC)c1NCc1sccc1
InChI:   InChI=1/C21H22N2O2S2/c1-25-17-10-4-3-9-16(17)23-20(24)19-15-8-2-5-11-18(15)27-21(19)22-13-14-7-6-12-26-14/h3-4,6-7,9-10,12,22H,2,5,8,11,13H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=89.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.8301  SlogP: 5.82774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13888  Sterimol/B1: 2.21693  Sterimol/B2: 2.32505  Sterimol/B3: 6.23057
  Sterimol/B4: 10.637  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 671.875  Positive charged surface: 422.65  Negative charged surface: 249.224  Volume: 373.5
  Hydrophobic surface: 628.742  Hydrophilic surface: 43.133
 
 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.