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IBS-ZINC04006569

 MMsINC code: MMs01874121
Type: Neutral
Formula: C17H22N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C17H22N2O3S/c18-23(21,22)15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)/t11-,12+,13-,17-

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Potential Energy
Epot(MMFF94)=44.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -5.21145  SlogP: 2.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752331  Sterimol/B1: 2.85423  Sterimol/B2: 3.72048  Sterimol/B3: 4.15513
  Sterimol/B4: 4.86438  Sterimol/L: 16.3237 
 
 Surface and Volume Properties
  Accessible surface: 546.702  Positive charged surface: 356.173  Negative charged surface: 190.528  Volume: 297.625
  Hydrophobic surface: 391.969  Hydrophilic surface: 154.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01874122
IBS-ZINC04006569