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MAYBRIDGE-ZINC04395018

 MMsINC code: MMs02174957
Type: Neutral
Formula: C23H25N3S2
SMILES:   s1cc(nc1-c1cn(nc1SC)-c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H25N3S2/c1-27-22-19(13-26(25-22)18-5-3-2-4-6-18)21-24-20(14-28-21)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,13-17H,7-12H2,1H3/t15-,16+,17-,23-

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Potential Energy
Epot(MMFF94)=89.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.606 g/mol  logS: -8.13064  SlogP: 6.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439811  Sterimol/B1: 2.57155  Sterimol/B2: 3.87108  Sterimol/B3: 3.87158
  Sterimol/B4: 10.2692  Sterimol/L: 17.6773 
 
 Surface and Volume Properties
  Accessible surface: 658.099  Positive charged surface: 398.349  Negative charged surface: 259.749  Volume: 389.375
  Hydrophobic surface: 590.624  Hydrophilic surface: 67.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.