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PUBCHEM-ZINC05941277

 MMsINC code: MMs03454332
Type: Neutral
Formula: C10H12N8OS
SMILES:   S1C(n2c3ncnc(N)c3nc2)C(N=[N+]=[N-])CC1CO
InChI:   InChI=1/C10H12N8OS/c11-8-7-9(14-3-13-8)18(4-15-7)10-6(16-17-12)1-5(2-19)20-10/h3-6,10,19H,1-2H2,(H2,11,13,14)/t5-,6-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.327 g/mol  logS: -2.58489  SlogP: 1.1793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151299  Sterimol/B1: 2.45907  Sterimol/B2: 4.17999  Sterimol/B3: 4.97506
  Sterimol/B4: 6.73702  Sterimol/L: 12.8425 
 
 Surface and Volume Properties
  Accessible surface: 471.606  Positive charged surface: 333.688  Negative charged surface: 137.918  Volume: 243.125
  Hydrophobic surface: 191.468  Hydrophilic surface: 280.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.