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CHEMDIV-ZINC06901402

 MMsINC code: MMs01059270
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1cccc1CNC(=O)Cn1c2c(cc(S(=O)(=O)N3CCCC3)cc2)cc1
InChI:   InChI=1/C19H21N3O3S2/c23-19(20-13-16-4-3-11-26-16)14-21-10-7-15-12-17(5-6-18(15)21)27(24,25)22-8-1-2-9-22/h3-7,10-12H,1-2,8-9,13-14H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=37.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -3.78187  SlogP: 3.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470133  Sterimol/B1: 2.50578  Sterimol/B2: 3.38721  Sterimol/B3: 4.61437
  Sterimol/B4: 7.71016  Sterimol/L: 20.5292 
 
 Surface and Volume Properties
  Accessible surface: 673.864  Positive charged surface: 386.027  Negative charged surface: 281.906  Volume: 363.875
  Hydrophobic surface: 554.568  Hydrophilic surface: 119.296
 
 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.