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ENAMINE-ZINC03384664

 MMsINC code: MMs01409550
Type: Neutral
Formula: C14H11ClFNO3S
SMILES:   Clc1cc(NC(=O)COC(=O)c2sc(cc2)C)ccc1F
InChI:   InChI=1/C14H11ClFNO3S/c1-8-2-5-12(21-8)14(19)20-7-13(18)17-9-3-4-11(16)10(15)6-9/h2-6H,7H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.763 g/mol  logS: -4.91237  SlogP: 3.64452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151259  Sterimol/B1: 2.33238  Sterimol/B2: 3.02211  Sterimol/B3: 3.13814
  Sterimol/B4: 6.44569  Sterimol/L: 18.1466 
 
 Surface and Volume Properties
  Accessible surface: 546.103  Positive charged surface: 248.974  Negative charged surface: 297.129  Volume: 269.875
  Hydrophobic surface: 459.433  Hydrophilic surface: 86.67
 
 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.