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ENAMINE-ZINC03473681

 MMsINC code: MMs01462364
Type: Neutral
Formula: C23H20ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(Oc1cc2c3c(oc2cc1)cccc3)=O
InChI:   InChI=1/C23H20ClNO5S/c1-3-25(4-2)31(27,28)16-10-11-20(24)19(14-16)23(26)29-15-9-12-22-18(13-15)17-7-5-6-8-21(17)30-22/h5-14H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.934 g/mol  logS: -8.09322  SlogP: 5.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505453  Sterimol/B1: 3.06275  Sterimol/B2: 4.29721  Sterimol/B3: 4.4824
  Sterimol/B4: 8.09544  Sterimol/L: 19.2648 
 
 Surface and Volume Properties
  Accessible surface: 693.093  Positive charged surface: 358.86  Negative charged surface: 324.451  Volume: 402.5
  Hydrophobic surface: 568.939  Hydrophilic surface: 124.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.