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PUBCHEM-ZINC00419678

 MMsINC code: MMs02680407
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1N(Cc1cc(NC(=O)C)ccc1)C(=O)C
InChI:   InChI=1/C14H15N3O2S/c1-10(18)16-13-5-3-4-12(8-13)9-17(11(2)19)14-15-6-7-20-14/h3-8H,9H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.93706  SlogP: 2.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661999  Sterimol/B1: 3.06551  Sterimol/B2: 3.57961  Sterimol/B3: 5.19235
  Sterimol/B4: 6.20736  Sterimol/L: 13.5876 
 
 Surface and Volume Properties
  Accessible surface: 503.047  Positive charged surface: 301.386  Negative charged surface: 201.661  Volume: 266.125
  Hydrophobic surface: 393.433  Hydrophilic surface: 109.614
 
 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.