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CHEMDIV-ZINC04733469

 MMsINC code: MMs00945786
Type: Tautomer
Formula: C22H22N4S
SMILES:   S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C22H22N4S/c1-4-16-7-5-6-15(2)20(16)25-22-21(17-8-10-18(27-3)11-9-17)24-19-14-23-12-13-26(19)22/h5-14,25H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.512 g/mol  logS: -6.18829  SlogP: 5.74709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210969  Sterimol/B1: 2.44086  Sterimol/B2: 2.49927  Sterimol/B3: 7.56662
  Sterimol/B4: 9.22139  Sterimol/L: 15.3411 
 
 Surface and Volume Properties
  Accessible surface: 626.358  Positive charged surface: 386.918  Negative charged surface: 239.44  Volume: 370.625
  Hydrophobic surface: 505.635  Hydrophilic surface: 120.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00945785
CHEMDIV-ZINC04733469