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ENAMINE-ZINC06831343

 MMsINC code: MMs01701136
Type: Neutral
Formula: C18H23FN4O4S
SMILES:   S(=O)(=O)(NCCCN(C)C)c1cc([N+](=O)[O-])c(NCc2ccccc2F)cc1
InChI:   InChI=1/C18H23FN4O4S/c1-22(2)11-5-10-21-28(26,27)15-8-9-17(18(12-15)23(24)25)20-13-14-6-3-4-7-16(14)19/h3-4,6-9,12,20-21H,5,10-11,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.97209  SlogP: 2.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553673  Sterimol/B1: 2.1299  Sterimol/B2: 3.30309  Sterimol/B3: 5.37915
  Sterimol/B4: 8.96769  Sterimol/L: 19.8425 
 
 Surface and Volume Properties
  Accessible surface: 682.312  Positive charged surface: 405.41  Negative charged surface: 276.902  Volume: 363.875
  Hydrophobic surface: 513.81  Hydrophilic surface: 168.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01701137
ENAMINE-ZINC06831343