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ENAMINE-ZINC03374814

 MMsINC code: MMs01403720
Type: Neutral
Formula: C21H20ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O
InChI:   InChI=1/C21H20ClNO6S/c1-12-9-19(24)29-17-11-14(6-7-15(12)17)28-20(25)13-5-8-16(22)18(10-13)30(26,27)23-21(2,3)4/h5-11,23H,1-4H3

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Potential Energy
Epot(MMFF94)=96.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.911 g/mol  logS: -6.76936  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703537  Sterimol/B1: 2.70134  Sterimol/B2: 3.18352  Sterimol/B3: 5.17921
  Sterimol/B4: 6.80439  Sterimol/L: 18.4672 
 
 Surface and Volume Properties
  Accessible surface: 664.372  Positive charged surface: 332.854  Negative charged surface: 331.518  Volume: 382.375
  Hydrophobic surface: 456.67  Hydrophilic surface: 207.702
 
 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.