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NCID-ZINC04963049

 MMsINC code: MMs02419685
Type: Neutral
Formula: C12H14N4O5S
SMILES:   S=C(N)c1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C12H14N4O5S/c13-9(22)4-1-16(10-6(4)11(20)15-3-14-10)12-8(19)7(18)5(2-17)21-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,22)(H,14,15,20)/t5-,7+,8+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.333 g/mol  logS: -1.60632  SlogP: -1.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101853  Sterimol/B1: 3.51218  Sterimol/B2: 4.23339  Sterimol/B3: 4.82688
  Sterimol/B4: 6.20787  Sterimol/L: 13.251 
 
 Surface and Volume Properties
  Accessible surface: 504.49  Positive charged surface: 343.559  Negative charged surface: 160.931  Volume: 263.25
  Hydrophobic surface: 145.552  Hydrophilic surface: 358.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.