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ASINEX-ZINC04133612

 MMsINC code: MMs00309314
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCN(C)C)NCC
InChI:   InChI=1/C18H26N4O2S/c1-5-19-18(25)22(9-8-21(2)3)12-14-10-13-6-7-15(24-4)11-16(13)20-17(14)23/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,19,25)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.86164  SlogP: 1.7887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125801  Sterimol/B1: 2.27383  Sterimol/B2: 2.94605  Sterimol/B3: 4.94395
  Sterimol/B4: 10.9946  Sterimol/L: 15.6309 
 
 Surface and Volume Properties
  Accessible surface: 611.595  Positive charged surface: 456.736  Negative charged surface: 154.859  Volume: 352.375
  Hydrophobic surface: 474.677  Hydrophilic surface: 136.918
 
 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


MMs00309315
ASINEX-ZINC04133612