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CHEMDIV-ZINC00427512

 MMsINC code: MMs00852263
Type: Tautomer
Formula: C21H21N3S
SMILES:   s1cc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21N3S/c1-14(2)16-5-7-18(8-6-16)22-21-20(17-10-11-25-13-17)23-19-9-4-15(3)12-24(19)21/h4-14,22H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.486 g/mol  logS: -6.11754  SlogP: 6.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114546  Sterimol/B1: 2.36171  Sterimol/B2: 3.69719  Sterimol/B3: 4.2765
  Sterimol/B4: 11.7836  Sterimol/L: 14.1385 
 
 Surface and Volume Properties
  Accessible surface: 618.264  Positive charged surface: 338.43  Negative charged surface: 276.231  Volume: 347.375
  Hydrophobic surface: 545.976  Hydrophilic surface: 72.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00852262
CHEMDIV-ZINC00427512