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CHEMDIV-ZINC06752158

 MMsINC code: MMs01015299
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)NCCc3ccccc3)C)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-14-21-17-9-8-16(12-18(17)26-14)27(24,25)22(2)13-19(23)20-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=61.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -3.97778  SlogP: 2.58409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103061  Sterimol/B1: 2.07146  Sterimol/B2: 3.10039  Sterimol/B3: 4.62303
  Sterimol/B4: 11.0232  Sterimol/L: 15.1705 
 
 Surface and Volume Properties
  Accessible surface: 664.795  Positive charged surface: 397.76  Negative charged surface: 267.034  Volume: 363
  Hydrophobic surface: 548.875  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.