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CHEMDIV-ZINC02939280

 MMsINC code: MMs00894551
Type: Ionized
Formula: C26H26FN4O3S2+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)C
C2)cc1)C
InChI:   InChI=1/C26H25FN4O3S2/c1-18-2-11-23-24(16-18)35-26(29-23)19-3-7-21(8-4-19)28-25(32)17-30-12-14-31(15-13-30)36(33,34)22-9-5-20(27)6-10-22/h2-11,16H,12-15,17H2,1H3,(H,28,32)/p+1

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Potential Energy
Epot(MMFF94)=108.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.649 g/mol  logS: -7.45688  SlogP: 2.93872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312891  Sterimol/B1: 3.5613  Sterimol/B2: 3.96466  Sterimol/B3: 4.82013
  Sterimol/B4: 6.57024  Sterimol/L: 24.2045 
 
 Surface and Volume Properties
  Accessible surface: 800.533  Positive charged surface: 455.353  Negative charged surface: 345.18  Volume: 472.375
  Hydrophobic surface: 654.579  Hydrophilic surface: 145.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00894550
CHEMDIV-ZINC02939280