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CHEMBLOCK-ZINC03618450

 MMsINC code: MMs00538057
Type: Ionized
Formula: C15H19F4N2O4S+
SMILES:   s1c2c(CC[NH+](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)/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.385 g/mol  logS: -4.05005  SlogP: 2.41477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0893624  Sterimol/B1: 2.54763  Sterimol/B2: 3.45528  Sterimol/B3: 4.13215
  Sterimol/B4: 9.55941  Sterimol/L: 15.4355 
 
 Surface and Volume Properties
  Accessible surface: 602.358  Positive charged surface: 389.727  Negative charged surface: 212.631  Volume: 321.625
  Hydrophobic surface: 379.276  Hydrophilic surface: 223.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00538056
CHEMBLOCK-ZINC03618450