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NCID-ZINC05767301

 MMsINC code: MMs02497173
Type: Neutral
Formula: C17H22N4O6S
SMILES:   S(C)c1nc(nn1C1OC(CO)C(O)C(O)C1O)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N4O6S/c1-8-3-5-9(6-4-8)14(26)18-16-19-17(28-2)21(20-16)15-13(25)12(24)11(23)10(7-22)27-15/h3-6,10-13,15,22-25H,7H2,1-2H3,(H,18,20,26)/t10-,11+,12+,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=116.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.451 g/mol  logS: -3.90823  SlogP: -0.37138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995322  Sterimol/B1: 3.11041  Sterimol/B2: 4.58286  Sterimol/B3: 5.64655
  Sterimol/B4: 9.09124  Sterimol/L: 16.9653 
 
 Surface and Volume Properties
  Accessible surface: 659.007  Positive charged surface: 423.277  Negative charged surface: 235.73  Volume: 355.875
  Hydrophobic surface: 384.519  Hydrophilic surface: 274.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02497174
NCID-ZINC05767301