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NCID-ZINC05545358

 MMsINC code: MMs02473662
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(C)C=1NC(=O)c2c(n(nc2)C2OC(CO)C(O)C2O)N=1
InChI:   InChI=1/C11H14N4O5S/c1-21-11-13-8-4(9(19)14-11)2-12-15(8)10-7(18)6(17)5(3-16)20-10/h2,5-7,10,16-18H,3H2,1H3,(H,13,14,19)/t5-,6+,7+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -1.44519  SlogP: -1.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12399  Sterimol/B1: 2.47838  Sterimol/B2: 4.04675  Sterimol/B3: 4.29963
  Sterimol/B4: 8.46734  Sterimol/L: 13.4647 
 
 Surface and Volume Properties
  Accessible surface: 505.982  Positive charged surface: 333.299  Negative charged surface: 172.683  Volume: 254.625
  Hydrophobic surface: 230.47  Hydrophilic surface: 275.512
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.