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ENAMINE-ZINC05017393

 MMsINC code: MMs01575183
Type: Neutral
Formula: C12H12N4O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCCC2=O)[nH]n1
InChI:   InChI=1/C12H12N4O2S2/c17-9-4-1-5-16(9)10(18)7-20-12-13-11(14-15-12)8-3-2-6-19-8/h2-3,6H,1,4-5,7H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -4.60115  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127414  Sterimol/B1: 2.61537  Sterimol/B2: 2.85628  Sterimol/B3: 3.53674
  Sterimol/B4: 6.8787  Sterimol/L: 16.2498 
 
 Surface and Volume Properties
  Accessible surface: 517.157  Positive charged surface: 293.336  Negative charged surface: 223.821  Volume: 261
  Hydrophobic surface: 337.093  Hydrophilic surface: 180.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.