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ASINEX-ZINC00884496

 MMsINC code: MMs00207447
Type: Neutral
Formula: C22H25N3O2S2
SMILES:   s1cccc1CN(Cc1cc2c(nc1O)cc(cc2)C)C(=S)NCC1OCCC1
InChI:   InChI=1/C22H25N3O2S2/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,28)(H,24,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -6.00118  SlogP: 4.89882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735234  Sterimol/B1: 2.62994  Sterimol/B2: 3.42583  Sterimol/B3: 5.56457
  Sterimol/B4: 9.43087  Sterimol/L: 17.7566 
 
 Surface and Volume Properties
  Accessible surface: 701.155  Positive charged surface: 420.443  Negative charged surface: 276.403  Volume: 406
  Hydrophobic surface: 563.472  Hydrophilic surface: 137.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.