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ENAMINE-ZINC03304204

 MMsINC code: MMs01360162
Type: Neutral
Formula: C20H19FN4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(F)cc1)c1ccccc1[N+](
=O)[O-]
InChI:   InChI=1/C20H19FN4O6S/c21-14-5-7-15(8-6-14)24-19(26)13-17(20(24)27)22-9-11-23(12-10-22)32(30,31)18-4-2-1-3-16(18)25(28)29/h1-8,17H,9-13H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=127.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.458 g/mol  logS: -4.73889  SlogP: 1.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563206  Sterimol/B1: 2.72279  Sterimol/B2: 3.09476  Sterimol/B3: 5.0903
  Sterimol/B4: 6.93874  Sterimol/L: 19.557 
 
 Surface and Volume Properties
  Accessible surface: 661.321  Positive charged surface: 334.072  Negative charged surface: 327.249  Volume: 377.875
  Hydrophobic surface: 485.027  Hydrophilic surface: 176.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.