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CHEMDIV-ZINC02812188

 MMsINC code: MMs00888151
Type: Neutral
Formula: C16H14FN3O3S
SMILES:   S1(=O)(=O)N=C(NCCNC(=O)c2ccc(F)cc2)c2c1cccc2
InChI:   InChI=1/C16H14FN3O3S/c17-12-7-5-11(6-8-12)16(21)19-10-9-18-15-13-3-1-2-4-14(13)24(22,23)20-15/h1-8H,9-10H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -4.26268  SlogP: 1.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721297  Sterimol/B1: 2.52261  Sterimol/B2: 3.06215  Sterimol/B3: 3.069
  Sterimol/B4: 6.59539  Sterimol/L: 19.1422 
 
 Surface and Volume Properties
  Accessible surface: 581.247  Positive charged surface: 281.67  Negative charged surface: 299.577  Volume: 296
  Hydrophobic surface: 420.681  Hydrophilic surface: 160.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.