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NCID-ZINC04705729

 MMsINC code: MMs02394376
Type: Neutral
Formula: C18H19N5O5S
SMILES:   S(CC(=O)c1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C18H19N5O5S/c19-18-21-15-12(16(22-18)29-7-10(25)9-4-2-1-3-5-9)20-8-23(15)17-14(27)13(26)11(6-24)28-17/h1-5,8,11,13-14,17,24,26-27H,6-7H2,(H2,19,21,22)/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=111.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.446 g/mol  logS: -4.68507  SlogP: 0.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198823  Sterimol/B1: 3.25817  Sterimol/B2: 3.3167  Sterimol/B3: 4.54828
  Sterimol/B4: 5.21724  Sterimol/L: 20.088 
 
 Surface and Volume Properties
  Accessible surface: 665.209  Positive charged surface: 426.41  Negative charged surface: 238.799  Volume: 357.25
  Hydrophobic surface: 329.706  Hydrophilic surface: 335.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02394377
NCID-ZINC04705729