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CHEMBRIDGE-ZINC01025805

 MMsINC code: MMs00652372
Type: Neutral
Formula: C20H21N4S+
SMILES:   s1cc(nc1Nc1ccc(cc1C)C)-c1n2c([nH+]c1C)C=C(C=C2)C
InChI:   InChI=1/C20H20N4S/c1-12-5-6-16(14(3)9-12)22-20-23-17(11-25-20)19-15(4)21-18-10-13(2)7-8-24(18)19/h5-11H,1-4H3,(H,22,23)/p+1

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Potential Energy
Epot(MMFF94)=59.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -5.32518  SlogP: 4.98216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609384  Sterimol/B1: 3.25527  Sterimol/B2: 3.4183  Sterimol/B3: 5.36533
  Sterimol/B4: 6.38202  Sterimol/L: 19.6345 
 
 Surface and Volume Properties
  Accessible surface: 630.062  Positive charged surface: 403.153  Negative charged surface: 226.909  Volume: 348
  Hydrophobic surface: 548.847  Hydrophilic surface: 81.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00652373
CHEMBRIDGE-ZINC01025805