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MAYBRIDGE-ZINC01040108

 MMsINC code: MMs02153553
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc(nc2C)C2Oc3c(OC2)cccc3)cc1
InChI:   InChI=1/C19H15ClN2O4S/c1-12-18(27(23,24)14-8-6-13(20)7-9-14)10-21-19(22-12)17-11-25-15-4-2-3-5-16(15)26-17/h2-10,17H,11H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.858 g/mol  logS: -5.14929  SlogP: 3.87922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771852  Sterimol/B1: 2.42161  Sterimol/B2: 3.49301  Sterimol/B3: 6.08266
  Sterimol/B4: 6.14839  Sterimol/L: 18.7878 
 
 Surface and Volume Properties
  Accessible surface: 620.504  Positive charged surface: 317.626  Negative charged surface: 302.878  Volume: 340
  Hydrophobic surface: 527.575  Hydrophilic surface: 92.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.