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ANALYTICONDISCOVERY-ZINC03841137

 MMsINC code: MMs00027955
Type: Neutral
Formula: C18H22FN3O3S
SMILES:   S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(F)cc1)C
InChI:   InChI=1/C18H22FN3O3S/c1-26-10-16(23)20-13-6-7-22-15(9-13)17(24)21-14(18(22)25)8-11-2-4-12(19)5-3-11/h2-5,13-15H,6-10H2,1H3,(H,20,23)(H,21,24)/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -3.81971  SlogP: 0.70537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397184  Sterimol/B1: 2.95467  Sterimol/B2: 3.29733  Sterimol/B3: 3.97396
  Sterimol/B4: 5.56689  Sterimol/L: 20.7473 
 
 Surface and Volume Properties
  Accessible surface: 631.086  Positive charged surface: 378.395  Negative charged surface: 252.691  Volume: 339.375
  Hydrophobic surface: 469.447  Hydrophilic surface: 161.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.