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ASINEX-ZINC04875819

 MMsINC code: MMs00392370
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1CC
InChI:   InChI=1/C23H29N3O3S/c1-2-17-9-6-7-12-19(17)26(16-21(27)25-18-10-4-3-5-11-18)22(28)15-24-23(29)20-13-8-14-30-20/h6-9,12-14,18H,2-5,10-11,15-16H2,1H3,(H,24,29)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.54752  SlogP: 3.52237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954696  Sterimol/B1: 2.53404  Sterimol/B2: 3.85023  Sterimol/B3: 7.05248
  Sterimol/B4: 10.1343  Sterimol/L: 18.6505 
 
 Surface and Volume Properties
  Accessible surface: 729.267  Positive charged surface: 445.899  Negative charged surface: 283.368  Volume: 416.625
  Hydrophobic surface: 609.091  Hydrophilic surface: 120.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.