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IFLAB-ZINC02698684

 MMsINC code: MMs01995456
Type: Neutral
Formula: C25H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc(cc3)CC)c2N2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C25H27ClN2O4S/c1-3-17-5-10-22-21(15-17)24(28-13-11-18(12-14-28)25(29)32-4-2)23(16-27-22)33(30,31)20-8-6-19(26)7-9-20/h5-10,15-16,18H,3-4,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.02 g/mol  logS: -6.63305  SlogP: 5.06287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154138  Sterimol/B1: 2.50071  Sterimol/B2: 4.54149  Sterimol/B3: 4.79686
  Sterimol/B4: 11.6489  Sterimol/L: 16.3108 
 
 Surface and Volume Properties
  Accessible surface: 715.304  Positive charged surface: 411.836  Negative charged surface: 300.412  Volume: 439.125
  Hydrophobic surface: 558.182  Hydrophilic surface: 157.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.