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OTAVA-ZINC01913427

MMsINC code: MMs02566242

Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(CC(=O)NC=1N(CCOC)C(=O)NC(=O)C=1)c1ccc(cc1)C
InChI:   InChI=1/C16H19N3O4S/c1-11-3-5-12(6-4-11)24-10-15(21)17-13-9-14(20)18-16(22)19(13)7-8-23-2/h3-6,9H,7-8,10H2,1-2H3,(H,17,21)(H,18,20,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -4.26669  SlogP: 1.24292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046966  Sterimol/B1: 2.85962  Sterimol/B2: 4.1648  Sterimol/B3: 4.42486
  Sterimol/B4: 6.55714  Sterimol/L: 17.6144 
 
 Surface and Volume Properties
  Accessible surface: 616.295  Positive charged surface: 391.829  Negative charged surface: 224.467  Volume: 318
  Hydrophobic surface: 425.21  Hydrophilic surface: 191.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.