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NCID-ZINC01855781

 MMsINC code: MMs02371966
Type: Neutral
Formula: C15H16F2N2O3S
SMILES:   S(CC(OCN1C=C(F)C(=O)NC1=O)CF)c1ccc(cc1)C
InChI:   InChI=1/C15H16F2N2O3S/c1-10-2-4-12(5-3-10)23-8-11(6-16)22-9-19-7-13(17)14(20)18-15(19)21/h2-5,7,11H,6,8-9H2,1H3,(H,18,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.366 g/mol  logS: -4.15779  SlogP: 2.87092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693968  Sterimol/B1: 4.08777  Sterimol/B2: 4.16937  Sterimol/B3: 5.41605
  Sterimol/B4: 5.77502  Sterimol/L: 14.2178 
 
 Surface and Volume Properties
  Accessible surface: 551.28  Positive charged surface: 306.846  Negative charged surface: 244.434  Volume: 294
  Hydrophobic surface: 386.126  Hydrophilic surface: 165.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.