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CHEMDIV-ZINC06877818

 MMsINC code: MMs01053318
Type: Tautomer
Formula: C23H21N3S
SMILES:   S(Cc1ccc(cc1)C)c1nc2cccnc2n1Cc1ccc(cc1)C=C
InChI:   InChI=1/C23H21N3S/c1-3-18-10-12-19(13-11-18)15-26-22-21(5-4-14-24-22)25-23(26)27-16-20-8-6-17(2)7-9-20/h3-14H,1,15-16H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.508 g/mol  logS: -8.40706  SlogP: 6.25612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721859  Sterimol/B1: 3.63727  Sterimol/B2: 3.89136  Sterimol/B3: 6.67894
  Sterimol/B4: 7.70802  Sterimol/L: 16.4913 
 
 Surface and Volume Properties
  Accessible surface: 670.838  Positive charged surface: 403.587  Negative charged surface: 267.251  Volume: 372.5
  Hydrophobic surface: 577.189  Hydrophilic surface: 93.649
 
 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:


MMs01053317
CHEMDIV-ZINC06877818