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ENAMINE-ZINC02659648

 MMsINC code: MMs01281325
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1cc(ccc1)CNC(=O)C1N(S(=O)(=O)c2cc3c(cc2)cccc3)CC(O)C1
InChI:   InChI=1/C22H21ClN2O4S/c23-18-7-3-4-15(10-18)13-24-22(27)21-12-19(26)14-25(21)30(28,29)20-9-8-16-5-1-2-6-17(16)11-20/h1-11,19,21,26H,12-14H2,(H,24,27)/t19-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=83.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -5.99915  SlogP: 3.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769051  Sterimol/B1: 3.31304  Sterimol/B2: 3.63831  Sterimol/B3: 5.1628
  Sterimol/B4: 8.40475  Sterimol/L: 17.8562 
 
 Surface and Volume Properties
  Accessible surface: 699.085  Positive charged surface: 360.93  Negative charged surface: 327.084  Volume: 390.875
  Hydrophobic surface: 576.835  Hydrophilic surface: 122.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.