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ENAMINE-ZINC06507945

 MMsINC code: MMs01664717
Type: Neutral
Formula: C14H18N4O3S2
SMILES:   s1cccc1-c1nnc(SCC(OCC(=O)N(C)C)=O)n1CC
InChI:   InChI=1/C14H18N4O3S2/c1-4-18-13(10-6-5-7-22-10)15-16-14(18)23-9-12(20)21-8-11(19)17(2)3/h5-7H,4,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.455 g/mol  logS: -4.6107  SlogP: 2.0164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119994  Sterimol/B1: 2.10701  Sterimol/B2: 2.49391  Sterimol/B3: 3.40974
  Sterimol/B4: 6.90758  Sterimol/L: 20.833 
 
 Surface and Volume Properties
  Accessible surface: 613.87  Positive charged surface: 396.965  Negative charged surface: 216.905  Volume: 316
  Hydrophobic surface: 449.041  Hydrophilic surface: 164.829
 
 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.