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ENAMINE-ZINC03222371

 MMsINC code: MMs01314182
Type: Neutral
Formula: C23H21N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1
InChI:   InChI=1/C23H21N3O3S2/c1-2-26(17-7-4-3-5-8-17)31(28,29)18-13-11-16(12-14-18)22(27)25-23-20(15-24)19-9-6-10-21(19)30-23/h3-5,7-8,11-14H,2,6,9-10H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=122.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -6.30903  SlogP: 4.57592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444746  Sterimol/B1: 2.12044  Sterimol/B2: 3.32672  Sterimol/B3: 5.84522
  Sterimol/B4: 6.98083  Sterimol/L: 20.9013 
 
 Surface and Volume Properties
  Accessible surface: 700.04  Positive charged surface: 390.779  Negative charged surface: 309.261  Volume: 407.125
  Hydrophobic surface: 521.969  Hydrophilic surface: 178.071
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.