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ENAMINE-ZINC04824545

 MMsINC code: MMs01553376
Type: Neutral
Formula: C14H11N3O3S
SMILES:   s1ccnc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1
InChI:   InChI=1/C14H11N3O3S/c18-11-4-5-12(19)17(11)10-3-1-2-9(8-10)13(20)16-14-15-6-7-21-14/h1-3,6-8H,4-5H2,(H,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.326 g/mol  logS: -3.22233  SlogP: 2.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318557  Sterimol/B1: 2.56205  Sterimol/B2: 3.53683  Sterimol/B3: 3.97223
  Sterimol/B4: 6.72887  Sterimol/L: 16.4433 
 
 Surface and Volume Properties
  Accessible surface: 506.78  Positive charged surface: 273.576  Negative charged surface: 233.203  Volume: 259.5
  Hydrophobic surface: 358.508  Hydrophilic surface: 148.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.