logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03554436

 MMsINC code: MMs01505625
Type: Neutral
Formula: C18H18FN3O3S
SMILES:   S1(=O)(=O)N=C(NC(C(=O)NCCc2ccc(F)cc2)C)c2c1cccc2
InChI:   InChI=1/C18H18FN3O3S/c1-12(18(23)20-11-10-13-6-8-14(19)9-7-13)21-17-15-4-2-3-5-16(15)26(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=61.1991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.65136  SlogP: 1.61157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480771  Sterimol/B1: 2.38129  Sterimol/B2: 2.61854  Sterimol/B3: 5.70055
  Sterimol/B4: 6.81072  Sterimol/L: 19.5624 
 
 Surface and Volume Properties
  Accessible surface: 633.746  Positive charged surface: 319.422  Negative charged surface: 314.325  Volume: 330.125
  Hydrophobic surface: 471.551  Hydrophilic surface: 162.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.