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ENAMINE-ZINC05262184

 MMsINC code: MMs01603527
Type: Neutral
Formula: C19H30N4O2S
SMILES:   S=C(Nc1ccc(cc1)C(=O)N(CC)CC)NCCCN1CCOCC1
InChI:   InChI=1/C19H30N4O2S/c1-3-23(4-2)18(24)16-6-8-17(9-7-16)21-19(26)20-10-5-11-22-12-14-25-15-13-22/h6-9H,3-5,10-15H2,1-2H3,(H2,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.541 g/mol  logS: -3.73053  SlogP: 2.1773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310967  Sterimol/B1: 2.22401  Sterimol/B2: 3.22691  Sterimol/B3: 4.20255
  Sterimol/B4: 6.01  Sterimol/L: 22.0793 
 
 Surface and Volume Properties
  Accessible surface: 693.242  Positive charged surface: 515.833  Negative charged surface: 177.409  Volume: 376.75
  Hydrophobic surface: 516.657  Hydrophilic surface: 176.585
 
 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


MMs01603528
ENAMINE-ZINC05262184