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CHEMDIV-ZINC06914840

 MMsINC code: MMs01060633
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   s1c2CCc3c(onc3C(=O)N3CCN(CC3)c3ccccc3F)-c2cc1
InChI:   InChI=1/C20H18FN3O2S/c21-15-3-1-2-4-16(15)23-8-10-24(11-9-23)20(25)18-14-5-6-17-13(7-12-27-17)19(14)26-22-18/h1-4,7,12H,5-6,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -4.81061  SlogP: 3.60314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05593  Sterimol/B1: 2.53031  Sterimol/B2: 3.605  Sterimol/B3: 5.44484
  Sterimol/B4: 5.53087  Sterimol/L: 18.8786 
 
 Surface and Volume Properties
  Accessible surface: 602.728  Positive charged surface: 360.645  Negative charged surface: 242.082  Volume: 338.625
  Hydrophobic surface: 546.437  Hydrophilic surface: 56.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.