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ENAMINE-ZINC02699300

 MMsINC code: MMs01285936
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C22H25N3O3S2/c23-15-19-18-7-3-4-8-20(18)29-22(19)24-21(26)16-9-11-17(12-10-16)30(27,28)25-13-5-1-2-6-14-25/h9-12H,1-8,13-14H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=86.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -5.6291  SlogP: 4.31552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273592  Sterimol/B1: 2.46597  Sterimol/B2: 3.42126  Sterimol/B3: 4.19637
  Sterimol/B4: 7.22994  Sterimol/L: 21.3693 
 
 Surface and Volume Properties
  Accessible surface: 684.001  Positive charged surface: 425.844  Negative charged surface: 258.157  Volume: 401.25
  Hydrophobic surface: 542.494  Hydrophilic surface: 141.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.