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ENAMINE-ZINC05014094

 MMsINC code: MMs01574249
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(C(C(C)C)C(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1CCCC
InChI:   InChI=1/C18H24N4O3S/c1-4-5-10-22-16(24)12-8-6-7-9-13(12)20-18(22)26-14(11(2)3)15(23)21-17(19)25/h6-9,11,14H,4-5,10H2,1-3H3,(H3,19,21,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -5.41534  SlogP: 2.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225568  Sterimol/B1: 2.89366  Sterimol/B2: 3.18739  Sterimol/B3: 6.25492
  Sterimol/B4: 10.307  Sterimol/L: 13.4421 
 
 Surface and Volume Properties
  Accessible surface: 627.051  Positive charged surface: 405.777  Negative charged surface: 221.274  Volume: 355.75
  Hydrophobic surface: 397.447  Hydrophilic surface: 229.604
 
 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.