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CHEMDIV-ZINC06914125

 MMsINC code: MMs01060371
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CCCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H21N3O3S/c1-14(15-8-3-2-4-9-15)20-19(23)13-7-12-18-21-16-10-5-6-11-17(16)26(24,25)22-18/h2-6,8-11,14H,7,12-13H2,1H3,(H,20,23)(H,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.31648  SlogP: 3.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374703  Sterimol/B1: 2.15575  Sterimol/B2: 3.71564  Sterimol/B3: 5.53133
  Sterimol/B4: 5.86661  Sterimol/L: 19.4809 
 
 Surface and Volume Properties
  Accessible surface: 651.711  Positive charged surface: 369.686  Negative charged surface: 282.026  Volume: 338.375
  Hydrophobic surface: 490.748  Hydrophilic surface: 160.963
 
 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.