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PUBCHEM-ZINC05882056

 MMsINC code: MMs03426892
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(=O)(=O)(N(Cc1[nH]cnc1)CC(CC(C)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H29N3O2S/c1-18(2)13-19(3)15-26(16-22-14-24-17-25-22)29(27,28)23-11-9-21(10-12-23)20-7-5-4-6-8-20/h4-12,14,17-19H,13,15-16H2,1-3H3,(H,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=74.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -6.52627  SlogP: 5.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103901  Sterimol/B1: 2.2966  Sterimol/B2: 4.03869  Sterimol/B3: 4.65656
  Sterimol/B4: 11.0417  Sterimol/L: 17.6786 
 
 Surface and Volume Properties
  Accessible surface: 671.84  Positive charged surface: 417.42  Negative charged surface: 244.714  Volume: 404.25
  Hydrophobic surface: 534.286  Hydrophilic surface: 137.554
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.