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ASINEX-ZINC00863638

 MMsINC code: MMs00198451
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(Cc1ccc(cc1)C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3OS/c1-17-8-10-18(11-9-17)16-28-23-25-24-22(19-12-14-21(27-2)15-13-19)26(23)20-6-4-3-5-7-20/h8-15,20H,3-7,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -7.94953  SlogP: 6.42152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527038  Sterimol/B1: 3.65439  Sterimol/B2: 4.00078  Sterimol/B3: 5.15027
  Sterimol/B4: 5.96992  Sterimol/L: 21.179 
 
 Surface and Volume Properties
  Accessible surface: 694.262  Positive charged surface: 458.145  Negative charged surface: 236.117  Volume: 393
  Hydrophobic surface: 627.035  Hydrophilic surface: 67.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.