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ENAMINE-ZINC03376518

 MMsINC code: MMs01404368
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(C(C(=O)NC(=O)NC)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C19H26N4O3S/c1-4-5-6-9-12-23-17(25)14-10-7-8-11-15(14)21-19(23)27-13(2)16(24)22-18(26)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,20,22,24,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -5.93625  SlogP: 3.2875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545217  Sterimol/B1: 2.33598  Sterimol/B2: 2.53967  Sterimol/B3: 4.68762
  Sterimol/B4: 12.6511  Sterimol/L: 18.0169 
 
 Surface and Volume Properties
  Accessible surface: 694.619  Positive charged surface: 484.503  Negative charged surface: 210.115  Volume: 375.25
  Hydrophobic surface: 497.143  Hydrophilic surface: 197.476
 
 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.