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CHEMDIV-ZINC05151312

 MMsINC code: MMs00993069
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCCCc3ccccc3)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-14-22-17-10-9-16(12-18(17)26-14)27(24,25)21-13-19(23)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=41.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.10397  SlogP: 2.63199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412051  Sterimol/B1: 2.22545  Sterimol/B2: 3.62757  Sterimol/B3: 3.95365
  Sterimol/B4: 10.0826  Sterimol/L: 19.2083 
 
 Surface and Volume Properties
  Accessible surface: 696.951  Positive charged surface: 390.508  Negative charged surface: 306.443  Volume: 365.875
  Hydrophobic surface: 536.794  Hydrophilic surface: 160.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.