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CHEMDIV-ZINC04919640

 MMsINC code: MMs00967241
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(cc(c1)C)C)c1cccnc1
InChI:   InChI=1/C19H23N3O3S/c1-14-9-15(2)11-17(10-14)21-19(23)16-5-4-8-22(13-16)26(24,25)18-6-3-7-20-12-18/h3,6-7,9-12,16H,4-5,8,13H2,1-2H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.29343  SlogP: 2.73784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111225  Sterimol/B1: 3.5122  Sterimol/B2: 3.75739  Sterimol/B3: 5.59143
  Sterimol/B4: 6.42902  Sterimol/L: 16.3115 
 
 Surface and Volume Properties
  Accessible surface: 623.329  Positive charged surface: 401.324  Negative charged surface: 222.005  Volume: 349.125
  Hydrophobic surface: 516.887  Hydrophilic surface: 106.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.