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ASINEX-ZINC04510673

 MMsINC code: MMs00345639
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)/t14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.94957  SlogP: 3.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913988  Sterimol/B1: 2.77939  Sterimol/B2: 4.08094  Sterimol/B3: 4.42559
  Sterimol/B4: 7.11554  Sterimol/L: 18.0229 
 
 Surface and Volume Properties
  Accessible surface: 608.598  Positive charged surface: 303.528  Negative charged surface: 295.224  Volume: 349.625
  Hydrophobic surface: 480.443  Hydrophilic surface: 128.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.