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CHEMDIV-ZINC06800285

 MMsINC code: MMs01028796
Type: Neutral
Formula: C16H21N3O3S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NC(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O3S/c1-11-6-8-12(9-7-11)13-10-14(15(20)17-16(2,3)4)19(5)23(21,22)18-13/h6-10H,1-5H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.428 g/mol  logS: -4.12885  SlogP: 1.77292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558131  Sterimol/B1: 3.07352  Sterimol/B2: 3.28442  Sterimol/B3: 4.17086
  Sterimol/B4: 8.45376  Sterimol/L: 15.4011 
 
 Surface and Volume Properties
  Accessible surface: 579.055  Positive charged surface: 340.55  Negative charged surface: 238.504  Volume: 309.375
  Hydrophobic surface: 421.5  Hydrophilic surface: 157.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.