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ASINEX-ZINC00884413

 MMsINC code: MMs00207404
Type: Neutral
Formula: C25H25N3OS2
SMILES:   s1cccc1CN(Cc1cc2cc(ccc2nc1O)C)C(=S)NC(C)c1ccccc1
InChI:   InChI=1/C25H25N3OS2/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-31-22)25(30)26-18(2)19-7-4-3-5-8-19/h3-14,18H,15-16H2,1-2H3,(H,26,30)(H,27,29)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.627 g/mol  logS: -7.40127  SlogP: 6.57652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113562  Sterimol/B1: 2.09661  Sterimol/B2: 2.51843  Sterimol/B3: 6.60347
  Sterimol/B4: 10.014  Sterimol/L: 17.2444 
 
 Surface and Volume Properties
  Accessible surface: 714.862  Positive charged surface: 374.505  Negative charged surface: 335.612  Volume: 430.625
  Hydrophobic surface: 567.513  Hydrophilic surface: 147.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.