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CHEMBRIDGE-ZINC00860413

 MMsINC code: MMs00645381
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S\1c2c(N(C)/C/1=N/N=C/c1c(O)c(ncc1CO)C)cccc2
InChI:   InChI=1/C16H16N4O2S/c1-10-15(22)12(11(9-21)7-17-10)8-18-19-16-20(2)13-5-3-4-6-14(13)23-16/h3-8,21-22H,9H2,1-2H3/b18-8+,19-16-

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Potential Energy
Epot(MMFF94)=91.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -2.6777  SlogP: 2.78632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770636  Sterimol/B1: 1.969  Sterimol/B2: 2.45553  Sterimol/B3: 2.51584
  Sterimol/B4: 8.37544  Sterimol/L: 16.7172 
 
 Surface and Volume Properties
  Accessible surface: 570.835  Positive charged surface: 401.846  Negative charged surface: 168.989  Volume: 303.25
  Hydrophobic surface: 415.11  Hydrophilic surface: 155.725
 
 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: no related molecules available.