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PUBCHEM-ZINC00478616

 MMsINC code: MMs02688919
Type: Neutral
Formula: C14H17N5O2S
SMILES:   s1c2c(ncnc2NCC(O)CO)c2c1nccc2N(C)C
InChI:   InChI=1/C14H17N5O2S/c1-19(2)9-3-4-15-14-10(9)11-12(22-14)13(18-7-17-11)16-5-8(21)6-20/h3-4,7-8,20-21H,5-6H2,1-2H3,(H,16,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=113.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -2.74006  SlogP: 1.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365657  Sterimol/B1: 2.36793  Sterimol/B2: 3.58053  Sterimol/B3: 4.78303
  Sterimol/B4: 6.20586  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 554.68  Positive charged surface: 435.223  Negative charged surface: 115.8  Volume: 288.375
  Hydrophobic surface: 361.764  Hydrophilic surface: 192.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.