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ASINEX-ZINC04861828

 MMsINC code: MMs00388508
Type: Tautomer
Formula: C17H24N4S
SMILES:   S=C(NCCC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H24N4S/c1-3-8-18-17(22)21-9-4-5-13(11-21)16-19-14-7-6-12(2)10-15(14)20-16/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.473 g/mol  logS: -4.46265  SlogP: 3.33522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642041  Sterimol/B1: 2.56184  Sterimol/B2: 3.39269  Sterimol/B3: 4.42478
  Sterimol/B4: 9.4875  Sterimol/L: 17.0015 
 
 Surface and Volume Properties
  Accessible surface: 601.705  Positive charged surface: 402.245  Negative charged surface: 199.46  Volume: 320.75
  Hydrophobic surface: 475.164  Hydrophilic surface: 126.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00388507
ASINEX-ZINC04861828