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ENAMINE-ZINC03260238

 MMsINC code: MMs01336301
Type: Neutral
Formula: C19H19ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc(cc2)C(=O)C)cc1
InChI:   InChI=1/C19H19ClN2O5S/c1-12(23)13-2-6-15(7-3-13)21-19(25)18-10-16(24)11-22(18)28(26,27)17-8-4-14(20)5-9-17/h2-9,16,18,24H,10-11H2,1H3,(H,21,25)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=101.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.889 g/mol  logS: -4.4895  SlogP: 2.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786208  Sterimol/B1: 3.8085  Sterimol/B2: 4.1214  Sterimol/B3: 4.53848
  Sterimol/B4: 6.68303  Sterimol/L: 19.0641 
 
 Surface and Volume Properties
  Accessible surface: 648.984  Positive charged surface: 337.375  Negative charged surface: 311.609  Volume: 361.75
  Hydrophobic surface: 491.461  Hydrophilic surface: 157.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.