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ENAMINE-ZINC06945951

 MMsINC code: MMs01715991
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.133 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: 0.0342395  Sterimol/B1: 2.22453  Sterimol/B2: 3.20914  Sterimol/B3: 4.93064
  Sterimol/B4: 5.94304  Sterimol/L: 18.3866 
 
 Surface and Volume Properties
  Accessible surface: 586.839  Positive charged surface: 345.021  Negative charged surface: 241.818  Volume: 314.125
  Hydrophobic surface: 381.477  Hydrophilic surface: 205.362
 
 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.