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ASINEX-ZINC01327476

 MMsINC code: MMs00235837
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2[nH]c3c(n2)cccc3)c(cc1)C
InChI:   InChI=1/C19H20ClN3O2S/c1-13-6-7-15(20)12-18(13)26(24,25)23-10-8-14(9-11-23)19-21-16-4-2-3-5-17(16)22-19/h2-7,12,14H,8-11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -4.70103  SlogP: 4.09302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150022  Sterimol/B1: 2.291  Sterimol/B2: 5.11339  Sterimol/B3: 5.30459
  Sterimol/B4: 7.18156  Sterimol/L: 15.4196 
 
 Surface and Volume Properties
  Accessible surface: 595.672  Positive charged surface: 309.044  Negative charged surface: 286.628  Volume: 344.5
  Hydrophobic surface: 506.334  Hydrophilic surface: 89.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.