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PUBCHEM-ZINC03050179

 MMsINC code: MMs02986273
Type: Neutral
Formula: C19H17ClFN3OS
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)Cc2occc2)ccc1F
InChI:   InChI=1/C19H17ClFN3OS/c1-13(18-6-2-3-9-22-18)24(12-15-5-4-10-25-15)19(26)23-14-7-8-17(21)16(20)11-14/h2-11,13H,12H2,1H3,(H,23,26)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.882 g/mol  logS: -6.31441  SlogP: 5.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172099  Sterimol/B1: 3.2195  Sterimol/B2: 5.56567  Sterimol/B3: 5.705
  Sterimol/B4: 5.86435  Sterimol/L: 15.3619 
 
 Surface and Volume Properties
  Accessible surface: 604.671  Positive charged surface: 290.741  Negative charged surface: 313.93  Volume: 347
  Hydrophobic surface: 532.619  Hydrophilic surface: 72.052
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.