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NIH-ZINC04196220

 MMsINC code: MMs02533409
Type: Neutral
Formula: C19H27ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C19H27ClN2O5S/c20-17-11-16(28(24,25)22-14-5-2-1-3-6-14)8-9-18(17)27-13-19(23)21-12-15-7-4-10-26-15/h8-9,11,14-15,22H,1-7,10,12-13H2,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.953 g/mol  logS: -4.34626  SlogP: 2.625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468343  Sterimol/B1: 2.6811  Sterimol/B2: 3.07313  Sterimol/B3: 6.34637
  Sterimol/B4: 6.95266  Sterimol/L: 20.9569 
 
 Surface and Volume Properties
  Accessible surface: 708.525  Positive charged surface: 463.78  Negative charged surface: 244.744  Volume: 384.375
  Hydrophobic surface: 571.064  Hydrophilic surface: 137.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.