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NCID-ZINC05724190

 MMsINC code: MMs02490935
Type: Neutral
Formula: C19H22N4O9S
SMILES:   S(C)C=1NC(=O)C=2N=C(C)C(=O)N(C=2N=1)C1OCC(OC(=O)C)C(OC(=O)C)
C1OC(=O)C
InChI:   InChI=1/C19H22N4O9S/c1-7-17(28)23(15-12(20-7)16(27)22-19(21-15)33-5)18-14(32-10(4)26)13(31-9(3)25)11(6-29-18)30-8(2)24/h11,13-14,18H,6H2,1-5H3,(H,21,22,27)/t11-,13-,14+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=173.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.47 g/mol  logS: -4.20245  SlogP: -0.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320918  Sterimol/B1: 2.26513  Sterimol/B2: 2.43861  Sterimol/B3: 7.67362
  Sterimol/B4: 10.7266  Sterimol/L: 14.425 
 
 Surface and Volume Properties
  Accessible surface: 699.712  Positive charged surface: 404.466  Negative charged surface: 295.246  Volume: 396.75
  Hydrophobic surface: 449.569  Hydrophilic surface: 250.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.