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ENAMINE-ZINC03324189

 MMsINC code: MMs01372043
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc(Nc3ccccc3C)c(C(=O)N)c2N)ccc1
InChI:   InChI=1/C19H17ClN4O2S/c1-10-5-2-3-8-13(10)24-19-14(17(22)25)15(21)16(27-19)18(26)23-12-7-4-6-11(20)9-12/h2-9,24H,21H2,1H3,(H2,22,25)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -5.96088  SlogP: 4.38692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054345  Sterimol/B1: 2.44765  Sterimol/B2: 5.21782  Sterimol/B3: 5.37207
  Sterimol/B4: 6.55258  Sterimol/L: 17.2129 
 
 Surface and Volume Properties
  Accessible surface: 642.15  Positive charged surface: 327.546  Negative charged surface: 314.604  Volume: 348.875
  Hydrophobic surface: 465.43  Hydrophilic surface: 176.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.