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NCID-ZINC01654479

 MMsINC code: MMs02293179
Type: Neutral
Formula: C14H6N4O4S
SMILES:   S(c1cc(C#N)c([N+](=O)[O-])cc1)c1cc(C#N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H6N4O4S/c15-7-9-5-11(1-3-13(9)17(19)20)23-12-2-4-14(18(21)22)10(6-12)8-16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.292 g/mol  logS: -6.51246  SlogP: 3.39757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120764  Sterimol/B1: 2.89384  Sterimol/B2: 4.08847  Sterimol/B3: 4.80682
  Sterimol/B4: 7.14481  Sterimol/L: 14.6784 
 
 Surface and Volume Properties
  Accessible surface: 510.43  Positive charged surface: 175.676  Negative charged surface: 334.753  Volume: 264.125
  Hydrophobic surface: 195.922  Hydrophilic surface: 314.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.