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OTAVA-ZINC01287014

 MMsINC code: MMs02560107
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)NC=1N(CC(C)C)C(=O)NC(=O)C=1)c1ccccc1
InChI:   InChI=1/C16H19N3O3S/c1-11(2)9-19-13(8-14(20)18-16(19)22)17-15(21)10-23-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,17,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -4.38088  SlogP: 1.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564821  Sterimol/B1: 2.88061  Sterimol/B2: 3.41095  Sterimol/B3: 3.808
  Sterimol/B4: 7.76164  Sterimol/L: 15.8806 
 
 Surface and Volume Properties
  Accessible surface: 574.209  Positive charged surface: 322.602  Negative charged surface: 251.607  Volume: 309.25
  Hydrophobic surface: 352.141  Hydrophilic surface: 222.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.