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PUBCHEM-ZINC00664164

 MMsINC code: MMs02722932
Type: Neutral
Formula: C17H13ClFN3O2S
SMILES:   Clc1cc(Nc2sc(C(=O)c3cc(OC)ccc3)c(n2)N)ccc1F
InChI:   InChI=1/C17H13ClFN3O2S/c1-24-11-4-2-3-9(7-11)14(23)15-16(20)22-17(25-15)21-10-5-6-13(19)12(18)8-10/h2-8H,20H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.827 g/mol  logS: -5.81409  SlogP: 4.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213315  Sterimol/B1: 2.3081  Sterimol/B2: 3.73328  Sterimol/B3: 3.93218
  Sterimol/B4: 5.3519  Sterimol/L: 19.3443 
 
 Surface and Volume Properties
  Accessible surface: 585.402  Positive charged surface: 311.137  Negative charged surface: 274.265  Volume: 312.5
  Hydrophobic surface: 448.347  Hydrophilic surface: 137.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.