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ENAMINE-ZINC03568252

 MMsINC code: MMs01512747
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCC1)C1=Nc2c(cccc2)C(=O)N1C(C)C
InChI:   InChI=1/C19H24N4O3S/c1-12(2)23-17(25)14-9-5-6-10-15(14)21-19(23)27-11-16(24)22-18(26)20-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H2,20,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -5.14474  SlogP: 3.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274889  Sterimol/B1: 2.35628  Sterimol/B2: 2.57343  Sterimol/B3: 4.88696
  Sterimol/B4: 9.45737  Sterimol/L: 19.212 
 
 Surface and Volume Properties
  Accessible surface: 669.116  Positive charged surface: 444.856  Negative charged surface: 224.26  Volume: 362.5
  Hydrophobic surface: 487.406  Hydrophilic surface: 181.71
 
 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: no related molecules available.