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ENAMINE-ZINC02662527

 MMsINC code: MMs01283206
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-/m0/s1

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Potential Energy
Epot(MMFF94)=115.126 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: 0.0558702  Sterimol/B1: 3.04307  Sterimol/B2: 4.90906  Sterimol/B3: 4.96319
  Sterimol/B4: 7.77478  Sterimol/L: 15.4511 
 
 Surface and Volume Properties
  Accessible surface: 649.282  Positive charged surface: 358.432  Negative charged surface: 290.849  Volume: 384.625
  Hydrophobic surface: 544.262  Hydrophilic surface: 105.02
 
 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.