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NCID-ZINC05734620

 MMsINC code: MMs02492599
Type: Neutral
Formula: C12H16N4O3S2
SMILES:   S(CC)C1C(O)C(OC1CO)n1c2NC=NC(=S)c2nc1
InChI:   InChI=1/C12H16N4O3S2/c1-2-21-9-6(3-17)19-12(8(9)18)16-5-15-7-10(16)13-4-14-11(7)20/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,13,14,20)/t6-,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.417 g/mol  logS: -3.38964  SlogP: 0.4802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107711  Sterimol/B1: 2.49681  Sterimol/B2: 3.79471  Sterimol/B3: 4.43068
  Sterimol/B4: 6.88655  Sterimol/L: 16.8443 
 
 Surface and Volume Properties
  Accessible surface: 535.349  Positive charged surface: 338.855  Negative charged surface: 196.494  Volume: 280.875
  Hydrophobic surface: 234.871  Hydrophilic surface: 300.478
 
 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.