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NIH-ZINC06549802

 MMsINC code: MMs02540141
Type: Neutral
Formula: C24H29N3O3S2
SMILES:   s1cccc1C(N1CCN(CC1)c1ccccc1OC)C(NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C24H29N3O3S2/c1-19(25-32(28,29)20-9-4-3-5-10-20)24(23-13-8-18-31-23)27-16-14-26(15-17-27)21-11-6-7-12-22(21)30-2/h3-13,18-19,24-25H,14-17H2,1-2H3/t19-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=174.408 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: 0.113726  Sterimol/B1: 3.86753  Sterimol/B2: 5.6442  Sterimol/B3: 5.71462
  Sterimol/B4: 7.33039  Sterimol/L: 17.8143 
 
 Surface and Volume Properties
  Accessible surface: 735  Positive charged surface: 451.094  Negative charged surface: 283.905  Volume: 440.125
  Hydrophobic surface: 638.413  Hydrophilic surface: 96.587
 
 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


MMs02540142
NIH-ZINC06549802