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IFLAB-ZINC02713631

 MMsINC code: MMs01999931
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N2CCCCC2)cc1
InChI:   InChI=1/C22H21ClN2O4S/c23-15-4-6-16(7-5-15)30(26,27)21-14-24-18-13-20-19(28-10-11-29-20)12-17(18)22(21)25-8-2-1-3-9-25/h4-7,12-14H,1-3,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -5.60342  SlogP: 4.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167363  Sterimol/B1: 4.43095  Sterimol/B2: 5.43645  Sterimol/B3: 5.59599
  Sterimol/B4: 5.63705  Sterimol/L: 16.1907 
 
 Surface and Volume Properties
  Accessible surface: 618.487  Positive charged surface: 372.585  Negative charged surface: 242.914  Volume: 381
  Hydrophobic surface: 518.058  Hydrophilic surface: 100.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.