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PUBCHEM-ZINC00326835

 MMsINC code: MMs02655271
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(F)ccc1)C(C)(C)C
InChI:   InChI=1/C16H18FN3O2S/c1-16(2,3)20(10-13(21)19-15-18-7-8-23-15)14(22)11-5-4-6-12(17)9-11/h4-9H,10H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.16943  SlogP: 3.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135957  Sterimol/B1: 2.28409  Sterimol/B2: 2.69415  Sterimol/B3: 4.88919
  Sterimol/B4: 9.57439  Sterimol/L: 13.5724 
 
 Surface and Volume Properties
  Accessible surface: 536.638  Positive charged surface: 308  Negative charged surface: 228.638  Volume: 299.625
  Hydrophobic surface: 420.207  Hydrophilic surface: 116.431
 
 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.