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ASINEX-ZINC04487999

 MMsINC code: MMs00341619
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7683 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: 0.036033  Sterimol/B1: 1.969  Sterimol/B2: 3.15204  Sterimol/B3: 3.28727
  Sterimol/B4: 6.88594  Sterimol/L: 17.3976 
 
 Surface and Volume Properties
  Accessible surface: 534.624  Positive charged surface: 395.649  Negative charged surface: 138.976  Volume: 287.75
  Hydrophobic surface: 370.714  Hydrophilic surface: 163.91
 
 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


MMs00341620
ASINEX-ZINC04487999