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ENAMINE-ZINC03499499

 MMsINC code: MMs01475986
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)c1ccc(cc1C)C
InChI:   InChI=1/C16H19N3O3S/c1-9-5-6-12(10(2)7-9)23-8-11(20)13-14(17)18(3)16(22)19(4)15(13)21/h5-7H,8,17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -4.03826  SlogP: 1.65874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0105636  Sterimol/B1: 2.24962  Sterimol/B2: 2.66349  Sterimol/B3: 3.35197
  Sterimol/B4: 6.49615  Sterimol/L: 16.9874 
 
 Surface and Volume Properties
  Accessible surface: 559.258  Positive charged surface: 386.123  Negative charged surface: 173.135  Volume: 306.625
  Hydrophobic surface: 408.044  Hydrophilic surface: 151.214
 
 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.