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CHEMBLOCK-ZINC03618450

 MMsINC code: MMs00538056
Type: Neutral
Formula: C15H18F4N2O4S
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)C(F)(OC)C(F)(F)F
InChI:   InChI=1/C15H18F4N2O4S/c1-4-25-12(22)10-8-5-6-21(2)7-9(8)26-11(10)20-13(23)14(16,24-3)15(17,18)19/h4-7H2,1-3H3,(H,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=108.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.377 g/mol  logS: -4.07444  SlogP: 3.83187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063268  Sterimol/B1: 2.47663  Sterimol/B2: 3.25133  Sterimol/B3: 4.4496
  Sterimol/B4: 10.6036  Sterimol/L: 15.2458 
 
 Surface and Volume Properties
  Accessible surface: 601.268  Positive charged surface: 375.594  Negative charged surface: 225.674  Volume: 321.125
  Hydrophobic surface: 404.062  Hydrophilic surface: 197.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00538057
CHEMBLOCK-ZINC03618450