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PUBCHEM-ZINC00656414

 MMsINC code: MMs02721637
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCC2OCCC2)c1C
InChI:   InChI=1/C20H23ClN2O4S/c1-15-18(21)10-5-11-19(15)23(28(25,26)17-8-3-2-4-9-17)14-20(24)22-13-16-7-6-12-27-16/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.88465  SlogP: 3.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623629  Sterimol/B1: 2.7656  Sterimol/B2: 5.74798  Sterimol/B3: 6.0592
  Sterimol/B4: 6.26203  Sterimol/L: 17.5655 
 
 Surface and Volume Properties
  Accessible surface: 653.609  Positive charged surface: 384.264  Negative charged surface: 269.346  Volume: 377.5
  Hydrophobic surface: 561.167  Hydrophilic surface: 92.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.