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NCID-ZINC04726875

 MMsINC code: MMs02398675
Type: Neutral
Formula: C15H12N4O4S
SMILES:   S=C(NNc1ccccc1C(O)=O)N=Nc1ccccc1C(O)=O
InChI:   InChI=1/C15H12N4O4S/c20-13(21)9-5-1-3-7-11(9)16-18-15(24)19-17-12-8-4-2-6-10(12)14(22)23/h1-8,16H,(H,18,24)(H,20,21)(H,22,23)/b19-17+

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Potential Energy
Epot(MMFF94)=101.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.351 g/mol  logS: -4.19569  SlogP: 3.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000726343  Sterimol/B1: 2.16561  Sterimol/B2: 2.51617  Sterimol/B3: 5.41716
  Sterimol/B4: 5.85274  Sterimol/L: 16.5989 
 
 Surface and Volume Properties
  Accessible surface: 562.929  Positive charged surface: 283.565  Negative charged surface: 279.365  Volume: 292.375
  Hydrophobic surface: 305.8  Hydrophilic surface: 257.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02398676
NCID-ZINC04726875