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ENAMINE-ZINC02662526

 MMsINC code: MMs01283205
Type: Neutral
Formula: C21H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)N2CCc3c2cccc3)=O)cc1
InChI:   InChI=1/C21H21ClN2O5S/c22-16-7-9-17(10-8-16)30(27,28)24-12-3-6-19(24)21(26)29-14-20(25)23-13-11-15-4-1-2-5-18(15)23/h1-2,4-5,7-10,19H,3,6,11-14H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=104.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.927 g/mol  logS: -5.06759  SlogP: 2.62557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100945  Sterimol/B1: 2.41266  Sterimol/B2: 2.52086  Sterimol/B3: 6.43825
  Sterimol/B4: 7.41691  Sterimol/L: 19.2701 
 
 Surface and Volume Properties
  Accessible surface: 695.719  Positive charged surface: 382.003  Negative charged surface: 313.716  Volume: 386.875
  Hydrophobic surface: 587.863  Hydrophilic surface: 107.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.