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ASINEX-ZINC00803260

 MMsINC code: MMs00171305
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-11-16(2)20(17(3)12-15)28(26,27)24-9-6-19(7-10-24)21(25)23-14-18-5-4-8-22-13-18/h4-5,8,11-13,19H,6-7,9-10,14H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.08449  SlogP: 2.99036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137785  Sterimol/B1: 2.27466  Sterimol/B2: 2.70016  Sterimol/B3: 6.19721
  Sterimol/B4: 8.63654  Sterimol/L: 17.0848 
 
 Surface and Volume Properties
  Accessible surface: 656.073  Positive charged surface: 444.181  Negative charged surface: 211.892  Volume: 381.25
  Hydrophobic surface: 552.508  Hydrophilic surface: 103.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.