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ENAMINE-ZINC03337558

 MMsINC code: MMs01380874
Type: Neutral
Formula: C20H18ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2ccccc2C#N)=O)cc1
InChI:   InChI=1/C20H18ClN3O5S/c21-15-7-9-16(10-8-15)30(27,28)24-11-3-6-18(24)20(26)29-13-19(25)23-17-5-2-1-4-14(17)12-22/h1-2,4-5,7-10,18H,3,6,11,13H2,(H,23,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=97.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.899 g/mol  logS: -5.34064  SlogP: 2.54668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068662  Sterimol/B1: 3.10503  Sterimol/B2: 4.52258  Sterimol/B3: 5.57085
  Sterimol/B4: 6.21591  Sterimol/L: 19.9428 
 
 Surface and Volume Properties
  Accessible surface: 704.774  Positive charged surface: 361.676  Negative charged surface: 343.097  Volume: 381.25
  Hydrophobic surface: 524.543  Hydrophilic surface: 180.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.