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ENAMINE-ZINC02679662

 MMsINC code: MMs01285423
Type: Neutral
Formula: C19H19N3S2
SMILES:   S1c2c(-n3c1nnc3SCc1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C19H19N3S2/c1-19(2,3)14-10-8-13(9-11-14)12-23-17-20-21-18-22(17)15-6-4-5-7-16(15)24-18/h4-11H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.514 g/mol  logS: -8.31766  SlogP: 5.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491382  Sterimol/B1: 2.89336  Sterimol/B2: 4.34455  Sterimol/B3: 4.80621
  Sterimol/B4: 5.28766  Sterimol/L: 18.0024 
 
 Surface and Volume Properties
  Accessible surface: 608.264  Positive charged surface: 314.634  Negative charged surface: 293.63  Volume: 335.375
  Hydrophobic surface: 459.564  Hydrophilic surface: 148.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.