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NCID-ZINC05121287

 MMsINC code: MMs02443508
Type: Neutral
Formula: C20H19N5O4S
SMILES:   s1cc(nc1-c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O)-c1ccccc1
InChI:   InChI=1/C20H19N5O4S/c21-17-14-11(19-24-12(8-30-19)10-4-2-1-3-5-10)6-25(18(14)23-9-22-17)20-16(28)15(27)13(7-26)29-20/h1-6,8-9,13,15-16,20,26-28H,7H2,(H2,21,22,23)/t13-,15+,16+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=130.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.469 g/mol  logS: -5.25591  SlogP: 1.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846415  Sterimol/B1: 2.68267  Sterimol/B2: 4.99846  Sterimol/B3: 5.99246
  Sterimol/B4: 7.57248  Sterimol/L: 16.6328 
 
 Surface and Volume Properties
  Accessible surface: 658.95  Positive charged surface: 398.598  Negative charged surface: 254.493  Volume: 368.75
  Hydrophobic surface: 391.613  Hydrophilic surface: 267.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02443509
NCID-ZINC05121287