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ENAMINE-ZINC03332216

 MMsINC code: MMs01377461
Type: Neutral
Formula: C24H18F2N4O7S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C1=N\C(=C/c2occc2)\C(=O)N1
c1ccc(OC(F)F)cc1
InChI:   InChI=1/C24H18F2N4O7S/c1-35-20-9-6-15(30(33)34)11-18(20)27-21(31)13-38-24-28-19(12-17-3-2-10-36-17)22(32)29(24)14-4-7-16(8-5-14)37-23(25)26/h2-12,23H,13H2,1H3,(H,27,31)/b19-12+

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Potential Energy
Epot(MMFF94)=170.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.491 g/mol  logS: -8.22187  SlogP: 5.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261284  Sterimol/B1: 2.84763  Sterimol/B2: 4.15463  Sterimol/B3: 4.27807
  Sterimol/B4: 11.9455  Sterimol/L: 19.2231 
 
 Surface and Volume Properties
  Accessible surface: 812.786  Positive charged surface: 431.584  Negative charged surface: 381.201  Volume: 445.5
  Hydrophobic surface: 540.251  Hydrophilic surface: 272.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.