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CHEMDIV-ZINC00243842

 MMsINC code: MMs00845520
Type: Neutral
Formula: C13H12N4O2S
SMILES:   S(CC(O)=O)c1nc2n(c3c(c2nn1)cccc3)CC
InChI:   InChI=1/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.331 g/mol  logS: -4.99064  SlogP: 2.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221444  Sterimol/B1: 2.05955  Sterimol/B2: 2.52555  Sterimol/B3: 3.40111
  Sterimol/B4: 7.98685  Sterimol/L: 16.3778 
 
 Surface and Volume Properties
  Accessible surface: 501.107  Positive charged surface: 277.865  Negative charged surface: 218.308  Volume: 251.875
  Hydrophobic surface: 283.831  Hydrophilic surface: 217.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00845521
CHEMDIV-ZINC00243842