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NCID-ZINC04792470

 MMsINC code: MMs02406790
Type: Neutral
Formula: C15H16N4O4S2
SMILES:   s1cccc1CSc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H16N4O4S2/c20-4-9-11(21)12(22)15(23-9)19-7-18-10-13(19)16-6-17-14(10)25-5-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,20-22H,4-5H2/t9-,11+,12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.449 g/mol  logS: -3.83777  SlogP: 1.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395146  Sterimol/B1: 3.03641  Sterimol/B2: 3.1107  Sterimol/B3: 4.08565
  Sterimol/B4: 6.07151  Sterimol/L: 19.0084 
 
 Surface and Volume Properties
  Accessible surface: 612.357  Positive charged surface: 392.554  Negative charged surface: 219.804  Volume: 318.75
  Hydrophobic surface: 356.259  Hydrophilic surface: 256.098
 
 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


MMs02406791
NCID-ZINC04792470