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ENAMINE-ZINC03516813

 MMsINC code: MMs01486571
Type: Neutral
Formula: C14H16N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2=O)n1CC
InChI:   InChI=1/C14H16N4O2S2/c1-2-17-13(10-5-4-8-21-10)15-16-14(17)22-9-12(20)18-7-3-6-11(18)19/h4-5,8H,2-3,6-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -4.82237  SlogP: 2.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188388  Sterimol/B1: 2.19782  Sterimol/B2: 2.46269  Sterimol/B3: 3.54493
  Sterimol/B4: 7.0435  Sterimol/L: 18.455 
 
 Surface and Volume Properties
  Accessible surface: 559.099  Positive charged surface: 329.511  Negative charged surface: 229.589  Volume: 294.25
  Hydrophobic surface: 405.963  Hydrophilic surface: 153.136
 
 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.