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ASINEX-ZINC04487998

 MMsINC code: MMs00341617
Type: Neutral
Formula: C15H20N4OS
SMILES:   s1nc2c(n1)ccc(NC(=O)CN1CC(CCC1)C)c2C
InChI:   InChI=1/C15H20N4OS/c1-10-4-3-7-19(8-10)9-14(20)16-12-5-6-13-15(11(12)2)18-21-17-13/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -3.111  SlogP: 2.67012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585047  Sterimol/B1: 2.20208  Sterimol/B2: 2.8472  Sterimol/B3: 3.8288
  Sterimol/B4: 6.48834  Sterimol/L: 17.5009 
 
 Surface and Volume Properties
  Accessible surface: 537.003  Positive charged surface: 400.989  Negative charged surface: 136.015  Volume: 285.875
  Hydrophobic surface: 375.595  Hydrophilic surface: 161.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00341618
ASINEX-ZINC04487998