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IFLAB-ZINC04519119

 MMsINC code: MMs02058314
Type: Neutral
Formula: C16H17ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCO)c2occc2)cc1
InChI:   InChI=1/C16H17ClN2O6S/c17-11-3-5-12(6-4-11)26(23,24)14(13-2-1-9-25-13)10-19-16(22)15(21)18-7-8-20/h1-6,9,14,20H,7-8,10H2,(H,18,21)(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.839 g/mol  logS: -3.92193  SlogP: 0.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441715  Sterimol/B1: 2.50048  Sterimol/B2: 2.96096  Sterimol/B3: 4.75817
  Sterimol/B4: 8.26225  Sterimol/L: 18.7131 
 
 Surface and Volume Properties
  Accessible surface: 628.911  Positive charged surface: 337.208  Negative charged surface: 291.703  Volume: 333.875
  Hydrophobic surface: 439.496  Hydrophilic surface: 189.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.