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ASINEX-ZINC01908390

 MMsINC code: MMs00259817
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)cc1
InChI:   InChI=1/C19H19ClN2O4S/c1-2-26-19(23)18(11-13-12-21-17-6-4-3-5-16(13)17)22-27(24,25)15-9-7-14(20)8-10-15/h3-10,12,18,21-22H,2,11H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -4.8118  SlogP: 3.27397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236702  Sterimol/B1: 3.79609  Sterimol/B2: 4.06629  Sterimol/B3: 5.60618
  Sterimol/B4: 7.34364  Sterimol/L: 15.1361 
 
 Surface and Volume Properties
  Accessible surface: 585.704  Positive charged surface: 330.203  Negative charged surface: 252.465  Volume: 354.75
  Hydrophobic surface: 431.477  Hydrophilic surface: 154.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.