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COMGENEX-ZINC06873885

 MMsINC code: MMs01220559
Type: Neutral
Formula: C18H19F2N3O2S
SMILES:   s1cccc1C1=NOC(C1)CN(Cc1ccc(F)cc1F)C(=O)NCC
InChI:   InChI=1/C18H19F2N3O2S/c1-2-21-18(24)23(10-12-5-6-13(19)8-15(12)20)11-14-9-16(22-25-14)17-4-3-7-26-17/h3-8,14H,2,9-11H2,1H3,(H,21,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.431 g/mol  logS: -4.34764  SlogP: 4.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700631  Sterimol/B1: 2.45389  Sterimol/B2: 3.01866  Sterimol/B3: 4.37758
  Sterimol/B4: 10.714  Sterimol/L: 17.1858 
 
 Surface and Volume Properties
  Accessible surface: 624.507  Positive charged surface: 342.723  Negative charged surface: 281.784  Volume: 338.625
  Hydrophobic surface: 535.656  Hydrophilic surface: 88.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.