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IBS-ZINC04785821

 MMsINC code: MMs01893259
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1c2c(ncnc2NCCCO)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C23H24N4O2S/c1-23(2)11-15-16(12-29-23)18(14-7-4-3-5-8-14)27-22-17(15)19-20(30-22)21(26-13-25-19)24-9-6-10-28/h3-5,7-8,13,28H,6,9-12H2,1-2H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.56663  SlogP: 4.81847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279558  Sterimol/B1: 2.0187  Sterimol/B2: 3.65192  Sterimol/B3: 4.51373
  Sterimol/B4: 9.25285  Sterimol/L: 19.828 
 
 Surface and Volume Properties
  Accessible surface: 688.365  Positive charged surface: 472.576  Negative charged surface: 208.627  Volume: 392
  Hydrophobic surface: 483.075  Hydrophilic surface: 205.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.