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ENAMINE-ZINC03226028

 MMsINC code: MMs01316101
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C21H25ClN2O4S/c1-4-24(17-8-6-5-7-9-17)29(26,27)18-10-11-20(22)19(12-18)21(25)23-13-15(2)28-16(3)14-23/h5-12,15-16H,4,13-14H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.16984  SlogP: 3.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113197  Sterimol/B1: 2.34115  Sterimol/B2: 3.38044  Sterimol/B3: 6.48356
  Sterimol/B4: 6.99002  Sterimol/L: 17.2212 
 
 Surface and Volume Properties
  Accessible surface: 655.975  Positive charged surface: 375.087  Negative charged surface: 280.888  Volume: 392.625
  Hydrophobic surface: 511.213  Hydrophilic surface: 144.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.