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NCID-ZINC04887692

 MMsINC code: MMs02413001
Type: Neutral
Formula: C19H25N5O7S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N
InChI:   InChI=1/C19H25N5O7S/c1-4-10(25)28-7-9-14(30-11(26)5-2)15(31-12(27)6-3)18(29-9)24-8-21-13-16(24)22-19(20)23-17(13)32/h8-9,14-15,18H,4-7H2,1-3H3,(H3,20,22,23,32)/t9-,14-,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.503 g/mol  logS: -4.37846  SlogP: 0.6977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191006  Sterimol/B1: 2.5577  Sterimol/B2: 5.16479  Sterimol/B3: 7.42856
  Sterimol/B4: 9.39249  Sterimol/L: 17.6478 
 
 Surface and Volume Properties
  Accessible surface: 726.114  Positive charged surface: 470.333  Negative charged surface: 255.781  Volume: 410.25
  Hydrophobic surface: 386.857  Hydrophilic surface: 339.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.