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ENAMINE-ZINC03218885

 MMsINC code: MMs01312077
Type: Neutral
Formula: C21H19N5O6S
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(c1)C)\C=N\NC(=O)c1cc([N+](=O)[O-])ccc
1)c1ccc(cc1)C
InChI:   InChI=1/C21H19N5O6S/c1-14-6-8-19(9-7-14)33(31,32)24-21(28)16-11-18(25(2)13-16)12-22-23-20(27)15-4-3-5-17(10-15)26(29)30/h3-13H,1-2H3,(H,23,27)(H,24,28)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.478 g/mol  logS: -5.48553  SlogP: 2.48352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479421  Sterimol/B1: 2.29274  Sterimol/B2: 4.45643  Sterimol/B3: 7.37
  Sterimol/B4: 8.28917  Sterimol/L: 22.034 
 
 Surface and Volume Properties
  Accessible surface: 757.793  Positive charged surface: 368.93  Negative charged surface: 388.863  Volume: 402.375
  Hydrophobic surface: 475.507  Hydrophilic surface: 282.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.