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CHEMBLOCK-ZINC00037436

 MMsINC code: MMs00487877
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(CC(O)c1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N4OS/c18-10(9-4-2-1-3-5-9)6-19-13-11-12(15-7-14-11)16-8-17-13/h1-5,7-8,10,18H,6H2,(H,14,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -4.36996  SlogP: 2.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659596  Sterimol/B1: 3.60239  Sterimol/B2: 3.78034  Sterimol/B3: 3.84855
  Sterimol/B4: 4.96025  Sterimol/L: 15.6557 
 
 Surface and Volume Properties
  Accessible surface: 495.335  Positive charged surface: 322.735  Negative charged surface: 172.6  Volume: 247.5
  Hydrophobic surface: 313.741  Hydrophilic surface: 181.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.