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NCID-ZINC05479654

 MMsINC code: MMs02465290
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(CC)C1C(O)C(OC1CO)n1c2NC=NC(=O)c2nc1
InChI:   InChI=1/C12H16N4O4S/c1-2-21-9-6(3-17)20-12(8(9)18)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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0965 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: 0.106012  Sterimol/B1: 2.49743  Sterimol/B2: 3.46463  Sterimol/B3: 4.35725
  Sterimol/B4: 6.88548  Sterimol/L: 15.9071 
 
 Surface and Volume Properties
  Accessible surface: 512.42  Positive charged surface: 347.325  Negative charged surface: 165.094  Volume: 268.5
  Hydrophobic surface: 235.734  Hydrophilic surface: 276.686
 
 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.