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NCID-ZINC04887530

 MMsINC code: MMs02412869
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S=C1N(C=Nc2n(cnc12)C1OC(CO)C(O)C1O)Cc1ccccc1
InChI:   InChI=1/C17H18N4O4S/c22-7-11-13(23)14(24)16(25-11)21-9-18-12-15(21)19-8-20(17(12)26)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,16,22-24H,6-7H2/t11-,13+,14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=123.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -3.52992  SlogP: 0.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741158  Sterimol/B1: 2.86637  Sterimol/B2: 2.92957  Sterimol/B3: 5.16605
  Sterimol/B4: 6.87938  Sterimol/L: 17.0151 
 
 Surface and Volume Properties
  Accessible surface: 600.934  Positive charged surface: 382.948  Negative charged surface: 217.985  Volume: 328.375
  Hydrophobic surface: 351.724  Hydrophilic surface: 249.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs02412870
NCID-ZINC04887530