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NANOSIN-ZINC01086449

 MMsINC code: MMs02193488
Type: Neutral
Formula: C20H18ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C20H18ClN3O4S/c21-18-6-5-16(29(26,27)24-7-9-28-10-8-24)12-17(18)20(25)23-15-11-14-3-1-2-4-19(14)22-13-15/h1-6,11-13H,7-10H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.9 g/mol  logS: -4.88274  SlogP: 3.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587093  Sterimol/B1: 2.282  Sterimol/B2: 5.00941  Sterimol/B3: 5.49401
  Sterimol/B4: 6.60177  Sterimol/L: 18.7406 
 
 Surface and Volume Properties
  Accessible surface: 648.178  Positive charged surface: 382.197  Negative charged surface: 261.25  Volume: 367.625
  Hydrophobic surface: 533.015  Hydrophilic surface: 115.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.