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NCID-ZINC04962544

 MMsINC code: MMs02419246
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(C)c1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S/c1-20-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)19-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=97.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -2.60596  SlogP: -0.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501334  Sterimol/B1: 2.94326  Sterimol/B2: 3.54156  Sterimol/B3: 3.77078
  Sterimol/B4: 5.38542  Sterimol/L: 14.8834 
 
 Surface and Volume Properties
  Accessible surface: 498.188  Positive charged surface: 330.353  Negative charged surface: 161.62  Volume: 255
  Hydrophobic surface: 247.348  Hydrophilic surface: 250.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02419247
NCID-ZINC04962544