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ANALYTICONDISCOVERY-ZINC03840290

 MMsINC code: MMs00027128
Type: Neutral
Formula: C18H15ClFN3O3S
SMILES:   Clc1cc(N2C(=O)C3N(CCC(NC(=O)c4sccc4)C3)C2=O)ccc1F
InChI:   InChI=1/C18H15ClFN3O3S/c19-12-9-11(3-4-13(12)20)23-17(25)14-8-10(5-6-22(14)18(23)26)21-16(24)15-2-1-7-27-15/h1-4,7,9-10,14H,5-6,8H2,(H,21,24)/t10-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.853 g/mol  logS: -5.08115  SlogP: 3.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791424  Sterimol/B1: 3.31802  Sterimol/B2: 3.37008  Sterimol/B3: 4.8302
  Sterimol/B4: 5.65977  Sterimol/L: 18.723 
 
 Surface and Volume Properties
  Accessible surface: 597.959  Positive charged surface: 272.229  Negative charged surface: 325.73  Volume: 334.625
  Hydrophobic surface: 506.724  Hydrophilic surface: 91.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.