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CHEMBLOCK-ZINC04557935

 MMsINC code: MMs00556681
Type: Ionized
Formula: C20H21N2O5S-
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N(C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H22N2O5S/c1-21(18-11-4-3-10-17(18)20(24)25)19(23)15-8-7-9-16(14-15)28(26,27)22-12-5-2-6-13-22/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -4.14644  SlogP: 1.5013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107576  Sterimol/B1: 2.77443  Sterimol/B2: 4.00322  Sterimol/B3: 5.32364
  Sterimol/B4: 6.81008  Sterimol/L: 16.617 
 
 Surface and Volume Properties
  Accessible surface: 619.419  Positive charged surface: 358.792  Negative charged surface: 260.627  Volume: 365.5
  Hydrophobic surface: 468.287  Hydrophilic surface: 151.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00556680
CHEMBLOCK-ZINC04557935