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ENAMINE-ZINC03393935

 MMsINC code: MMs01415477
Type: Neutral
Formula: C18H19ClF2N2O2S
SMILES:   Clc1cccc(NC(=S)N(Cc2cc(OC)c(OC(F)F)cc2)C)c1C
InChI:   InChI=1/C18H19ClF2N2O2S/c1-11-13(19)5-4-6-14(11)22-18(26)23(2)10-12-7-8-15(25-17(20)21)16(9-12)24-3/h4-9,17H,10H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.877 g/mol  logS: -5.62307  SlogP: 5.77352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746044  Sterimol/B1: 3.39489  Sterimol/B2: 3.75794  Sterimol/B3: 4.25515
  Sterimol/B4: 7.4897  Sterimol/L: 17.6739 
 
 Surface and Volume Properties
  Accessible surface: 608.55  Positive charged surface: 344.729  Negative charged surface: 263.821  Volume: 348.5
  Hydrophobic surface: 468.348  Hydrophilic surface: 140.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.