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NIH-ZINC04035465

 MMsINC code: MMs02527792
Type: Neutral
Formula: C24H29N3O3S2
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C24H29N3O3S2/c1-19(25-32(28,29)22-7-4-3-5-8-22)24(23-9-6-18-31-23)27-16-14-26(15-17-27)20-10-12-21(30-2)13-11-20/h3-13,18-19,24-25H,14-17H2,1-2H3/t19-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=167.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.646 g/mol  logS: -4.9435  SlogP: 4.0825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116045  Sterimol/B1: 3.16947  Sterimol/B2: 5.62079  Sterimol/B3: 5.78072
  Sterimol/B4: 6.4544  Sterimol/L: 16.8593 
 
 Surface and Volume Properties
  Accessible surface: 684.653  Positive charged surface: 421.786  Negative charged surface: 262.867  Volume: 437.25
  Hydrophobic surface: 588.841  Hydrophilic surface: 95.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02527793
NIH-ZINC04035465