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ENAMINE-ZINC04871120

 MMsINC code: MMs01560888
Type: Neutral
Formula: C17H13ClFNO4S
SMILES:   Clc1c2c(sc1C(OC(C(=O)NCc1occc1)C)=O)cc(F)cc2
InChI:   InChI=1/C17H13ClFNO4S/c1-9(16(21)20-8-11-3-2-6-23-11)24-17(22)15-14(18)12-5-4-10(19)7-13(12)25-15/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.811 g/mol  logS: -6.46848  SlogP: 4.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342738  Sterimol/B1: 2.26248  Sterimol/B2: 3.5616  Sterimol/B3: 5.32744
  Sterimol/B4: 5.43708  Sterimol/L: 19.9437 
 
 Surface and Volume Properties
  Accessible surface: 613.259  Positive charged surface: 269.035  Negative charged surface: 338.762  Volume: 317.125
  Hydrophobic surface: 505.081  Hydrophilic surface: 108.178
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.