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ASINEX-ZINC00932692

 MMsINC code: MMs00225426
Type: Neutral
Formula: C23H24N2O2S
SMILES:   s1cc(nc1N(C(=O)c1cc(ccc1)C)CC1OCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O2S/c1-16-8-10-18(11-9-16)21-15-28-23(24-21)25(14-20-7-4-12-27-20)22(26)19-6-3-5-17(2)13-19/h3,5-6,8-11,13,15,20H,4,7,12,14H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=123.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -6.75829  SlogP: 5.25274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782333  Sterimol/B1: 3.77985  Sterimol/B2: 3.78378  Sterimol/B3: 4.55014
  Sterimol/B4: 6.40619  Sterimol/L: 18.0682 
 
 Surface and Volume Properties
  Accessible surface: 653.2  Positive charged surface: 406.805  Negative charged surface: 246.395  Volume: 384.875
  Hydrophobic surface: 616.343  Hydrophilic surface: 36.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.