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ENAMINE-ZINC03454067

 MMsINC code: MMs01452793
Type: Neutral
Formula: C15H15N3O3S
SMILES:   s1c2c(nc1CN1C(=O)C(=O)N(CC(C)C)C1=O)cccc2
InChI:   InChI=1/C15H15N3O3S/c1-9(2)7-17-13(19)14(20)18(15(17)21)8-12-16-10-5-3-4-6-11(10)22-12/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.33139  SlogP: 2.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081994  Sterimol/B1: 2.57529  Sterimol/B2: 3.79647  Sterimol/B3: 5.17866
  Sterimol/B4: 5.63128  Sterimol/L: 16.3059 
 
 Surface and Volume Properties
  Accessible surface: 533.567  Positive charged surface: 304.209  Negative charged surface: 229.358  Volume: 282.125
  Hydrophobic surface: 367.114  Hydrophilic surface: 166.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.