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ENAMINE-ZINC02648890

 MMsINC code: MMs01274008
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)CCSC
InChI:   InChI=1/C16H17N3O2S2/c1-22-8-7-13-15(20)19(16(21)18-13)9-12-10-23-14(17-12)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,18,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -4.70425  SlogP: 3.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499106  Sterimol/B1: 2.75263  Sterimol/B2: 3.10942  Sterimol/B3: 4.30719
  Sterimol/B4: 6.91411  Sterimol/L: 18.6145 
 
 Surface and Volume Properties
  Accessible surface: 600.334  Positive charged surface: 330.574  Negative charged surface: 269.76  Volume: 317
  Hydrophobic surface: 450.539  Hydrophilic surface: 149.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.