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IFLAB-ZINC04519124

 MMsINC code: MMs02058319
Type: Neutral
Formula: C19H16ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(Oc2ccccc2)=O)c2occc2)cc1
InChI:   InChI=1/C19H16ClNO5S/c20-14-8-10-16(11-9-14)27(23,24)18(17-7-4-12-25-17)13-21-19(22)26-15-5-2-1-3-6-15/h1-12,18H,13H2,(H,21,22)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.858 g/mol  logS: -5.76105  SlogP: 4.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650436  Sterimol/B1: 3.57946  Sterimol/B2: 4.13232  Sterimol/B3: 4.97675
  Sterimol/B4: 5.71238  Sterimol/L: 19.3521 
 
 Surface and Volume Properties
  Accessible surface: 641.271  Positive charged surface: 300.465  Negative charged surface: 340.806  Volume: 347.75
  Hydrophobic surface: 540.734  Hydrophilic surface: 100.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.