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PUBCHEM-ZINC03495719

 MMsINC code: MMs03015306
Type: Neutral
Formula: C15H10N4O2S2
SMILES:   S1c2c(-n3c1nnc3SCc1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C15H10N4O2S2/c20-19(21)11-7-5-10(6-8-11)9-22-14-16-17-15-18(14)12-3-1-2-4-13(12)23-15/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.403 g/mol  logS: -7.08831  SlogP: 4.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493867  Sterimol/B1: 2.48219  Sterimol/B2: 3.61739  Sterimol/B3: 3.61743
  Sterimol/B4: 7.57066  Sterimol/L: 16.8312 
 
 Surface and Volume Properties
  Accessible surface: 538.374  Positive charged surface: 212.889  Negative charged surface: 325.485  Volume: 288.625
  Hydrophobic surface: 365.922  Hydrophilic surface: 172.452
 
 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.