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ENAMINE-ZINC03438732

 MMsINC code: MMs01442574
Type: Tautomer
Formula: C16H15N5S
SMILES:   s1c2ncnc(NCc3[nH]c4c(n3)cccc4)c2c(C)c1C
InChI:   InChI=1/C16H15N5S/c1-9-10(2)22-16-14(9)15(18-8-19-16)17-7-13-20-11-5-3-4-6-12(11)21-13/h3-6,8H,7H2,1-2H3,(H,20,21)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -5.15367  SlogP: 4.06294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602344  Sterimol/B1: 3.16989  Sterimol/B2: 3.7183  Sterimol/B3: 4.06321
  Sterimol/B4: 7.48866  Sterimol/L: 15.7468 
 
 Surface and Volume Properties
  Accessible surface: 547.852  Positive charged surface: 327.665  Negative charged surface: 214.807  Volume: 285.25
  Hydrophobic surface: 419.027  Hydrophilic surface: 128.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01442573
ENAMINE-ZINC03438732