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CHEMDIV-ZINC04914442

 MMsINC code: MMs00965820
Type: Tautomer
Formula: C24H25N3S
SMILES:   S(Cc1cc(ccc1C)C)c1nc2c(n1Cc1cc(ccc1C)C)cncc2
InChI:   InChI=1/C24H25N3S/c1-16-5-7-18(3)20(11-16)14-27-23-13-25-10-9-22(23)26-24(27)28-15-21-12-17(2)6-8-19(21)4/h5-13H,14-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.551 g/mol  logS: -7.49507  SlogP: 6.53838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219821  Sterimol/B1: 1.969  Sterimol/B2: 3.49813  Sterimol/B3: 7.74634
  Sterimol/B4: 8.73686  Sterimol/L: 14.5566 
 
 Surface and Volume Properties
  Accessible surface: 687.75  Positive charged surface: 441.252  Negative charged surface: 246.498  Volume: 393.75
  Hydrophobic surface: 628.425  Hydrophilic surface: 59.325
 
 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: 1
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Parent related molecule:


MMs00965819
CHEMDIV-ZINC04914442