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NCID-ZINC06040290

MMsINC code: MMs02518557

Type: Ionized
Formula: C14H16N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1cnccc1Nc1cc(OC(C)C)ccc1
InChI:   InChI=1/C14H16N3O3S/c1-10(2)20-12-5-3-4-11(8-12)17-13-6-7-16-9-14(13)21(15,18)19/h3-10H,1-2H3,(H2-,15,16,17,18,19)/q-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -2.70286  SlogP: 2.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807485  Sterimol/B1: 3.40288  Sterimol/B2: 3.48587  Sterimol/B3: 3.95487
  Sterimol/B4: 6.97263  Sterimol/L: 14.6772 
 
 Surface and Volume Properties
  Accessible surface: 536.499  Positive charged surface: 316.219  Negative charged surface: 220.28  Volume: 277.25
  Hydrophobic surface: 378.579  Hydrophilic surface: 157.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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MMs02518556
NCID-ZINC06040290