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ASINEX-ZINC00816440

 MMsINC code: MMs00178963
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C21H20N2O3S/c1-2-23-18-11-12-19(16-9-6-10-17(20(16)18)21(23)24)27(25,26)22-14-13-15-7-4-3-5-8-15/h3-12,22H,2,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=65.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.47582  SlogP: 3.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164131  Sterimol/B1: 2.35156  Sterimol/B2: 4.59772  Sterimol/B3: 4.79031
  Sterimol/B4: 8.96191  Sterimol/L: 15.3085 
 
 Surface and Volume Properties
  Accessible surface: 622.233  Positive charged surface: 346.964  Negative charged surface: 268.398  Volume: 353.25
  Hydrophobic surface: 484.693  Hydrophilic surface: 137.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.