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ASINEX-ZINC00920863

 MMsINC code: MMs00220960
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OCC)c1NCc1sccc1
InChI:   InChI=1/C21H22N2O2S2/c1-2-25-17-10-4-3-9-16(17)23-20(24)19-15-8-5-11-18(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)=107.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.64209  SlogP: 5.82774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175823  Sterimol/B1: 2.29666  Sterimol/B2: 5.32802  Sterimol/B3: 6.93297
  Sterimol/B4: 8.07561  Sterimol/L: 15.2133 
 
 Surface and Volume Properties
  Accessible surface: 704.112  Positive charged surface: 428.231  Negative charged surface: 275.881  Volume: 374.5
  Hydrophobic surface: 635.59  Hydrophilic surface: 68.522
 
 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.