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NCID-ZINC05275135

 MMsINC code: MMs02450767
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C)c1ncnc2nn(cc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c1-20-10-5-2-15(14-9(5)12-4-13-10)11-8(18)7(17)6(3-16)19-11/h2,4,6-8,11,16-18H,3H2,1H3/t6-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=100.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.12622  SlogP: -0.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618129  Sterimol/B1: 2.83326  Sterimol/B2: 3.10049  Sterimol/B3: 3.85096
  Sterimol/B4: 6.44004  Sterimol/L: 13.7994 
 
 Surface and Volume Properties
  Accessible surface: 505.671  Positive charged surface: 347.073  Negative charged surface: 153.226  Volume: 251.75
  Hydrophobic surface: 230.803  Hydrophilic surface: 274.868
 
 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: no related molecules available.