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ASINEX-ZINC00803282

 MMsINC code: MMs00171323
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(CC)C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H21N3O5S/c1-3-13(2)21-19(25)14-8-4-6-10-16(14)22-18(24)12-23-20(26)15-9-5-7-11-17(15)29(23,27)28/h4-11,13H,3,12H2,1-2H3,(H,21,25)(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.82522  SlogP: 1.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819867  Sterimol/B1: 2.18417  Sterimol/B2: 2.32676  Sterimol/B3: 6.49664
  Sterimol/B4: 8.16281  Sterimol/L: 18.6 
 
 Surface and Volume Properties
  Accessible surface: 671.486  Positive charged surface: 374.487  Negative charged surface: 296.999  Volume: 366.25
  Hydrophobic surface: 478.303  Hydrophilic surface: 193.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.