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ENAMINE-ZINC05017418

 MMsINC code: MMs01575197
Type: Neutral
Formula: C11H12N4O3S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(OCC)=O)[nH]n1
InChI:   InChI=1/C11H12N4O3S2/c1-2-18-11(17)12-8(16)6-20-10-13-9(14-15-10)7-4-3-5-19-7/h3-5H,2,6H2,1H3,(H,12,16,17)(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.374 g/mol  logS: -4.87864  SlogP: 1.898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612724  Sterimol/B1: 2.37529  Sterimol/B2: 2.37724  Sterimol/B3: 3.75624
  Sterimol/B4: 6.70061  Sterimol/L: 18.801 
 
 Surface and Volume Properties
  Accessible surface: 554.471  Positive charged surface: 315.275  Negative charged surface: 239.196  Volume: 262.75
  Hydrophobic surface: 314.461  Hydrophilic surface: 240.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.