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CHEMDIV-ZINC05141862

 MMsINC code: MMs00991536
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)NCCCc3ccccc3)C)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-15-22-18-11-10-17(13-19(18)27-15)28(25,26)23(2)14-20(24)21-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=57.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.17955  SlogP: 2.97419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672419  Sterimol/B1: 2.19191  Sterimol/B2: 2.82204  Sterimol/B3: 5.02446
  Sterimol/B4: 10.7955  Sterimol/L: 18.5993 
 
 Surface and Volume Properties
  Accessible surface: 692.737  Positive charged surface: 424.909  Negative charged surface: 267.828  Volume: 384.125
  Hydrophobic surface: 576.817  Hydrophilic surface: 115.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.