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ENAMINE-ZINC06274155

 MMsINC code: MMs01660439
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(CC(=O)NC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C18H24N4O3S/c1-4-10-19-17(25)21-15(23)11-26-18-20-14-9-7-6-8-13(14)16(24)22(18)12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,21,23,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -4.91957  SlogP: 2.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362974  Sterimol/B1: 4.14869  Sterimol/B2: 4.27589  Sterimol/B3: 5.26184
  Sterimol/B4: 6.79801  Sterimol/L: 19.3427 
 
 Surface and Volume Properties
  Accessible surface: 663.76  Positive charged surface: 441.87  Negative charged surface: 221.89  Volume: 357.75
  Hydrophobic surface: 456.171  Hydrophilic surface: 207.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.