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MAYBRIDGE-ZINC00123917

 MMsINC code: MMs02135810
Type: Tautomer
Formula: C20H18N4S
SMILES:   S(Cc1ccc(cc1)C)c1nc(ccn1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C20H18N4S/c1-14-6-8-16(9-7-14)13-25-20-21-11-10-17(23-20)19-15(2)22-18-5-3-4-12-24(18)19/h3-12H,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -6.06091  SlogP: 5.01314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322033  Sterimol/B1: 3.25072  Sterimol/B2: 4.10341  Sterimol/B3: 4.64264
  Sterimol/B4: 5.37997  Sterimol/L: 20.2854 
 
 Surface and Volume Properties
  Accessible surface: 625.985  Positive charged surface: 364.917  Negative charged surface: 261.068  Volume: 336.125
  Hydrophobic surface: 545.628  Hydrophilic surface: 80.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02135809
MAYBRIDGE-ZINC00123917