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SPECS-ZINC04656175

 MMsINC code: MMs03941456
Type: Neutral
Formula: C12H11N5O4S
SMILES:   s1nc(C)c(\C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChI:   InChI=1/C12H11N5O4S/c1-7-10(8(2)22-15-7)6-13-14-11-4-3-9(16(18)19)5-12(11)17(20)21/h3-6,14H,1-2H3/b13-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.317 g/mol  logS: -3.9156  SlogP: 3.02234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137096  Sterimol/B1: 2.33701  Sterimol/B2: 2.35491  Sterimol/B3: 5.85223
  Sterimol/B4: 6.00344  Sterimol/L: 14.6165 
 
 Surface and Volume Properties
  Accessible surface: 498.211  Positive charged surface: 250.737  Negative charged surface: 247.475  Volume: 260.625
  Hydrophobic surface: 317.552  Hydrophilic surface: 180.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.