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CHEMBLOCK-ZINC02833281

 MMsINC code: MMs00533763
Type: Neutral
Formula: C17H17N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2N)-c1ccc(cc1)C
InChI:   InChI=1/C17H17N3S/c1-10-6-8-11(9-7-10)16-19-15(18)14-12-4-2-3-5-13(12)21-17(14)20-16/h6-9H,2-5H2,1H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -6.8332  SlogP: 4.12766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012745  Sterimol/B1: 2.94154  Sterimol/B2: 2.96282  Sterimol/B3: 4.41677
  Sterimol/B4: 4.84481  Sterimol/L: 17.1337 
 
 Surface and Volume Properties
  Accessible surface: 524.372  Positive charged surface: 330.597  Negative charged surface: 184.187  Volume: 285.125
  Hydrophobic surface: 439.081  Hydrophilic surface: 85.291
 
 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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Ions/Tautomers related molecules: no related molecules available.