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CHEMDIV-ZINC03656495

 MMsINC code: MMs00915182
Type: Neutral
Formula: C14H13N5O2S
SMILES:   S(CC(O)=O)c1nc2c(ncnc2N)n1Cc1ccccc1
InChI:   InChI=1/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=46.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.357 g/mol  logS: -4.78497  SlogP: 1.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118247  Sterimol/B1: 2.2162  Sterimol/B2: 3.03327  Sterimol/B3: 5.01675
  Sterimol/B4: 8.56331  Sterimol/L: 13.6362 
 
 Surface and Volume Properties
  Accessible surface: 531.992  Positive charged surface: 346.775  Negative charged surface: 185.217  Volume: 276.875
  Hydrophobic surface: 256.738  Hydrophilic surface: 275.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00915183
CHEMDIV-ZINC03656495