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NCID-ZINC04879868

 MMsINC code: MMs02412038
Type: Neutral
Formula: C10H12N4O4S
SMILES:   S=C1N=CNc2c1[nH]nc2C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O4S/c15-1-3-7(16)8(17)9(18-3)5-4-6(14-13-5)10(19)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,19)/t3-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.296 g/mol  logS: -1.74031  SlogP: -1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108578  Sterimol/B1: 2.01254  Sterimol/B2: 2.98944  Sterimol/B3: 4.44059
  Sterimol/B4: 5.43114  Sterimol/L: 14.1029 
 
 Surface and Volume Properties
  Accessible surface: 470.348  Positive charged surface: 301.124  Negative charged surface: 169.224  Volume: 231.875
  Hydrophobic surface: 129.6  Hydrophilic surface: 340.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.