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CHEMDIV-ZINC02907936

 MMsINC code: MMs00888867
Type: Ionized
Formula: C20H20N3O4S2-
SMILES:   S(=O)(=O)(NCC(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H20N3O4S2/c21-28(24,25)18-13-11-17(12-14-18)23-20(16-7-3-1-4-8-16)15-22-29(26,27)19-9-5-2-6-10-19/h1-14,20,22-23H,15H2,(H-,21,24,25)/q-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.529 g/mol  logS: -4.83256  SlogP: 2.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135835  Sterimol/B1: 2.5507  Sterimol/B2: 3.6481  Sterimol/B3: 4.94503
  Sterimol/B4: 9.82045  Sterimol/L: 17.5395 
 
 Surface and Volume Properties
  Accessible surface: 692.733  Positive charged surface: 316.696  Negative charged surface: 376.037  Volume: 382.75
  Hydrophobic surface: 504.996  Hydrophilic surface: 187.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00888866
CHEMDIV-ZINC02907936