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ENAMINE-ZINC02726418

 MMsINC code: MMs01286831
Type: Ionized
Formula: C20H24N3O5S2-
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])
cc1
InChI:   InChI=1/C20H25N3O5S2/c21-29(25,26)18-8-4-16(5-9-18)12-13-22-20(24)17-6-10-19(11-7-17)30(27,28)23-14-2-1-3-15-23/h4-11H,1-3,12-15H2,(H3,21,22,24,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.56 g/mol  logS: -4.27909  SlogP: 1.80527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520739  Sterimol/B1: 2.79082  Sterimol/B2: 4.06283  Sterimol/B3: 5.06969
  Sterimol/B4: 5.21326  Sterimol/L: 21.5647 
 
 Surface and Volume Properties
  Accessible surface: 719.213  Positive charged surface: 401.162  Negative charged surface: 318.052  Volume: 396.75
  Hydrophobic surface: 504.429  Hydrophilic surface: 214.784
 
 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: 1
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Parent related molecule:


MMs01286830
ENAMINE-ZINC02726418