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CHEMDIV-ZINC04914387

 MMsINC code: MMs00965795
Type: Tautomer
Formula: C23H23N3S
SMILES:   S(Cc1cc(ccc1C)C)c1nc2c(n1Cc1ccc(cc1)C)cncc2
InChI:   InChI=1/C23H23N3S/c1-16-5-8-19(9-6-16)14-26-22-13-24-11-10-21(22)25-23(26)27-15-20-12-17(2)4-7-18(20)3/h4-13H,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.524 g/mol  logS: -7.02115  SlogP: 6.22996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104304  Sterimol/B1: 2.14831  Sterimol/B2: 3.48679  Sterimol/B3: 4.39531
  Sterimol/B4: 10.9671  Sterimol/L: 15.2739 
 
 Surface and Volume Properties
  Accessible surface: 664.639  Positive charged surface: 425.075  Negative charged surface: 239.564  Volume: 377.125
  Hydrophobic surface: 598.24  Hydrophilic surface: 66.399
 
 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:


MMs00965794
CHEMDIV-ZINC04914387