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NCID-ZINC05479726

 MMsINC code: MMs02465345
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(CC)C1C(O)C(OC1n1c2NC=NC(=O)c2nc1)CO
InChI:   InChI=1/C12H16N4O4S/c1-2-21-9-8(18)6(3-17)20-12(9)16-5-15-7-10(16)13-4-14-11(7)19/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,13,14,19)/t6-,8-,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -2.13636  SlogP: -0.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104051  Sterimol/B1: 2.21907  Sterimol/B2: 2.97862  Sterimol/B3: 3.26067
  Sterimol/B4: 9.56702  Sterimol/L: 13.1769 
 
 Surface and Volume Properties
  Accessible surface: 513.357  Positive charged surface: 365.63  Negative charged surface: 147.726  Volume: 269.125
  Hydrophobic surface: 255.45  Hydrophilic surface: 257.907
 
 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: no related molecules available.