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ASINEX-ZINC04134172

 MMsINC code: MMs00309606
Type: Neutral
Formula: C19H28N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCN(CC)CC)NC
InChI:   InChI=1/C19H28N4O2S/c1-5-22(6-2)9-10-23(19(26)20-3)13-15-11-14-7-8-16(25-4)12-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -4.18885  SlogP: 2.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899126  Sterimol/B1: 2.33655  Sterimol/B2: 2.39612  Sterimol/B3: 6.47035
  Sterimol/B4: 8.36786  Sterimol/L: 18.1467 
 
 Surface and Volume Properties
  Accessible surface: 666.073  Positive charged surface: 489.593  Negative charged surface: 176.48  Volume: 375.5
  Hydrophobic surface: 498.226  Hydrophilic surface: 167.847
 
 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


MMs00309607
ASINEX-ZINC04134172