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ASINEX-ZINC04884288

 MMsINC code: MMs00393684
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1cc(F)ccc1)C(OCC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-26-18(25)19(8-9-27-3)14-13(16(23)22(2)17(14)24)15(21-19)11-6-5-7-12(20)10-11/h5-7,10,13-15,21H,4,8-9H2,1-3H3/t13-,14-,15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -3.61392  SlogP: 1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286632  Sterimol/B1: 2.3301  Sterimol/B2: 2.41389  Sterimol/B3: 6.60493
  Sterimol/B4: 9.82387  Sterimol/L: 14.0314 
 
 Surface and Volume Properties
  Accessible surface: 612.348  Positive charged surface: 376.551  Negative charged surface: 235.798  Volume: 358.125
  Hydrophobic surface: 475.776  Hydrophilic surface: 136.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.