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ENAMINE-ZINC03320383

 MMsINC code: MMs01369903
Type: Neutral
Formula: C14H11ClFNO3S
SMILES:   Clc1cc(F)c(NC(=O)COC(=O)Cc2ccsc2)cc1
InChI:   InChI=1/C14H11ClFNO3S/c15-10-1-2-12(11(16)6-10)17-13(18)7-20-14(19)5-9-3-4-21-8-9/h1-4,6,8H,5,7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.763 g/mol  logS: -4.50753  SlogP: 3.26497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310739  Sterimol/B1: 2.55583  Sterimol/B2: 3.18095  Sterimol/B3: 3.76397
  Sterimol/B4: 5.58045  Sterimol/L: 19.0127 
 
 Surface and Volume Properties
  Accessible surface: 551.632  Positive charged surface: 250.935  Negative charged surface: 300.697  Volume: 270.875
  Hydrophobic surface: 471.553  Hydrophilic surface: 80.079
 
 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.