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NANOSIN-ZINC01513928

 MMsINC code: MMs02197972
Type: Ionized
Formula: C22H19N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=N\C=1C(=O)N(N(C)C=1
C)c1ccccc1
InChI:   InChI=1/C22H19N4O4S/c1-15-21(22(27)26(25(15)2)17-6-4-3-5-7-17)24-14-18-10-13-20(30-18)16-8-11-19(12-9-16)31(23,28)29/h3-14H,1-2H3,(H-,23,28,29)/q-1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -6.33994  SlogP: 3.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307481  Sterimol/B1: 2.35047  Sterimol/B2: 2.40586  Sterimol/B3: 5.2581
  Sterimol/B4: 7.93311  Sterimol/L: 21.8037 
 
 Surface and Volume Properties
  Accessible surface: 712.955  Positive charged surface: 376.781  Negative charged surface: 336.174  Volume: 390.875
  Hydrophobic surface: 556.902  Hydrophilic surface: 156.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02197971
NANOSIN-ZINC01513928