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CHEMDIV-ZINC03896511

 MMsINC code: MMs00917967
Type: Neutral
Formula: C20H19N4S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H18N4S/c1-14-3-7-16(8-4-14)22-20-19(15-5-9-17(25-2)10-6-15)23-18-13-21-11-12-24(18)20/h3-13,22H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -5.80166  SlogP: 4.60382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581317  Sterimol/B1: 2.36143  Sterimol/B2: 2.94269  Sterimol/B3: 4.09588
  Sterimol/B4: 9.82381  Sterimol/L: 16.1573 
 
 Surface and Volume Properties
  Accessible surface: 619.026  Positive charged surface: 398.175  Negative charged surface: 220.852  Volume: 344.125
  Hydrophobic surface: 472.089  Hydrophilic surface: 146.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00917968
CHEMDIV-ZINC03896511