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ENAMINE-ZINC04738420

 MMsINC code: MMs01551396
Type: Neutral
Formula: C18H15N5OS
SMILES:   s1c2CCCc2c2c1nc(nc2N\N=C\1/c2c(NC/1=O)cccc2)C
InChI:   InChI=1/C18H15N5OS/c1-9-19-16(14-11-6-4-8-13(11)25-18(14)20-9)23-22-15-10-5-2-3-7-12(10)21-17(15)24/h2-3,5,7H,4,6,8H2,1H3,(H,19,20,23)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.70157  SlogP: 3.25666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238077  Sterimol/B1: 2.17057  Sterimol/B2: 2.52299  Sterimol/B3: 3.30365
  Sterimol/B4: 9.7417  Sterimol/L: 14.2816 
 
 Surface and Volume Properties
  Accessible surface: 554.598  Positive charged surface: 321.201  Negative charged surface: 228.169  Volume: 311
  Hydrophobic surface: 400.481  Hydrophilic surface: 154.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.