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ASINEX-ZINC01325367

 MMsINC code: MMs00234919
Type: Neutral
Formula: C18H25FN4O2S
SMILES:   S=C(NC)N1CCC(NC(=O)C(NC(=O)C)Cc2ccc(F)cc2)CC1
InChI:   InChI=1/C18H25FN4O2S/c1-12(24)21-16(11-13-3-5-14(19)6-4-13)17(25)22-15-7-9-23(10-8-15)18(26)20-2/h3-6,15-16H,7-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.98115  SlogP: 0.95777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494717  Sterimol/B1: 2.29934  Sterimol/B2: 3.32191  Sterimol/B3: 3.97328
  Sterimol/B4: 8.75583  Sterimol/L: 19.1297 
 
 Surface and Volume Properties
  Accessible surface: 645.097  Positive charged surface: 424.417  Negative charged surface: 220.68  Volume: 353.375
  Hydrophobic surface: 509.954  Hydrophilic surface: 135.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.