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ENAMINE-ZINC06945944

 MMsINC code: MMs01715990
Type: Neutral
Formula: C14H19N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CC(OC(C2)C)C)n1N
InChI:   InChI=1/C14H19N5O2S2/c1-9-6-18(7-10(2)21-9)12(20)8-23-14-17-16-13(19(14)15)11-4-3-5-22-11/h3-5,9-10H,6-8,15H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.471 g/mol  logS: -4.90714  SlogP: 1.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190015  Sterimol/B1: 2.66117  Sterimol/B2: 3.22979  Sterimol/B3: 3.36848
  Sterimol/B4: 6.06625  Sterimol/L: 19.4842 
 
 Surface and Volume Properties
  Accessible surface: 602.014  Positive charged surface: 361.263  Negative charged surface: 240.751  Volume: 316.75
  Hydrophobic surface: 395.991  Hydrophilic surface: 206.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.