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ASINEX-ZINC06681713

 MMsINC code: MMs00445184
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cc(S(=O)(=O)NCC2OCCC2)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C16H18N2O4S2/c19-16(18-12-5-2-1-3-6-12)15-9-14(11-23-15)24(20,21)17-10-13-7-4-8-22-13/h1-3,5-6,9,11,13,17H,4,7-8,10H2,(H,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.69454  SlogP: 2.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445676  Sterimol/B1: 2.6554  Sterimol/B2: 3.49149  Sterimol/B3: 5.19808
  Sterimol/B4: 5.80914  Sterimol/L: 19.4144 
 
 Surface and Volume Properties
  Accessible surface: 608.733  Positive charged surface: 337.987  Negative charged surface: 270.746  Volume: 318.625
  Hydrophobic surface: 475.786  Hydrophilic surface: 132.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.