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PUBCHEM-ZINC02145321

 MMsINC code: MMs02876592
Type: Neutral
Formula: C22H22N4O4S2
SMILES:   S(C(C[N+](=O)[O-])c1ccc(cc1)C(Sc1ccccc1N)C[N+](=O)[O-])c1ccc
cc1N
InChI:   InChI=1/C22H22N4O4S2/c23-17-5-1-3-7-19(17)31-21(13-25(27)28)15-9-11-16(12-10-15)22(14-26(29)30)32-20-8-4-2-6-18(20)24/h1-12,21-22H,13-14,23-24H2/t21-,22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.574 g/mol  logS: -7.92666  SlogP: 5.2622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195451  Sterimol/B1: 2.45177  Sterimol/B2: 3.14309  Sterimol/B3: 5.09351
  Sterimol/B4: 9.41373  Sterimol/L: 14.6898 
 
 Surface and Volume Properties
  Accessible surface: 666.294  Positive charged surface: 360.514  Negative charged surface: 305.78  Volume: 412.125
  Hydrophobic surface: 384.603  Hydrophilic surface: 281.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.