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IFLAB-ZINC00190352

 MMsINC code: MMs01977026
Type: Tautomer
Formula: C20H19N3OS
SMILES:   S1Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)Cc2ccccc2)C1
InChI:   InChI=1/C20H19N3OS/c1-14-7-9-16(10-8-14)23-20(17-12-25-13-18(17)22-23)21-19(24)11-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.59619  SlogP: 4.64149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723864  Sterimol/B1: 2.42489  Sterimol/B2: 3.51589  Sterimol/B3: 3.9117
  Sterimol/B4: 9.47597  Sterimol/L: 16.8799 
 
 Surface and Volume Properties
  Accessible surface: 618.015  Positive charged surface: 357.981  Negative charged surface: 260.034  Volume: 336
  Hydrophobic surface: 519.874  Hydrophilic surface: 98.141
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01977025
IFLAB-ZINC00190352