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ENAMINE-ZINC03344432

 MMsINC code: MMs01385224
Type: Ionized
Formula: C23H18N3O5S2-
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2cc(S(=O)([O-])=[NH])ccc2
)cc1)C
InChI:   InChI=1/C23H19N3O5S2/c1-14-5-10-19-20(11-14)32-22(26-19)15-6-8-17(9-7-15)25-21(27)13-31-23(28)16-3-2-4-18(12-16)33(24,29)30/h2-12H,13H2,1H3,(H3,24,25,26,27,29,30)/p-1

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Potential Energy
Epot(MMFF94)=84.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.545 g/mol  logS: -7.85873  SlogP: 4.03882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386458  Sterimol/B1: 2.74486  Sterimol/B2: 3.40357  Sterimol/B3: 4.62327
  Sterimol/B4: 5.06075  Sterimol/L: 26.1401 
 
 Surface and Volume Properties
  Accessible surface: 768.069  Positive charged surface: 372.319  Negative charged surface: 395.749  Volume: 416.25
  Hydrophobic surface: 549.749  Hydrophilic surface: 218.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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: 0
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Parent related molecule:


MMs01385223
ENAMINE-ZINC03344432