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ENAMINE-ZINC05392317

 MMsINC code: MMs01609806
Type: Neutral
Formula: C17H12ClFN2OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccccc1F
InChI:   InChI=1/C17H12ClFN2OS/c18-12-7-5-11(6-8-12)9-13-10-20-17(23-13)21-16(22)14-3-1-2-4-15(14)19/h1-8,10H,9H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.813 g/mol  logS: -5.81136  SlogP: 4.77867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646686  Sterimol/B1: 2.77315  Sterimol/B2: 3.98304  Sterimol/B3: 5.02161
  Sterimol/B4: 5.53329  Sterimol/L: 17.9042 
 
 Surface and Volume Properties
  Accessible surface: 567.642  Positive charged surface: 268.608  Negative charged surface: 299.033  Volume: 299
  Hydrophobic surface: 511.489  Hydrophilic surface: 56.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.