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IBS-ZINC04395203

 MMsINC code: MMs01885837
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(Cc1ccccc1)C(NC)=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C15H17N3O3S/c1-16-12(22-9-10-7-5-4-6-8-10)11-13(19)17(2)15(21)18(3)14(11)20/h4-8,16H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.47945  SlogP: 1.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693287  Sterimol/B1: 2.48774  Sterimol/B2: 2.50913  Sterimol/B3: 4.71907
  Sterimol/B4: 8.1905  Sterimol/L: 16.1106 
 
 Surface and Volume Properties
  Accessible surface: 550.515  Positive charged surface: 396.903  Negative charged surface: 153.612  Volume: 291.75
  Hydrophobic surface: 424.682  Hydrophilic surface: 125.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.