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NCID-ZINC05519318

 MMsINC code: MMs02470019
Type: Neutral
Formula: C13H19N2O7PS
SMILES:   s1cc(nc1C1OC(C2OC(OC12)(C)C)CCP(O)(O)=O)C(=O)N
InChI:   InChI=1/C13H19N2O7PS/c1-13(2)21-8-7(3-4-23(17,18)19)20-10(9(8)22-13)12-15-6(5-24-12)11(14)16/h5,7-10H,3-4H2,1-2H3,(H2,14,16)(H2,17,18,19)/t7-,8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.342 g/mol  logS: -1.43316  SlogP: -0.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136088  Sterimol/B1: 2.39022  Sterimol/B2: 3.46438  Sterimol/B3: 5.50388
  Sterimol/B4: 8.01705  Sterimol/L: 15.5665 
 
 Surface and Volume Properties
  Accessible surface: 592.184  Positive charged surface: 353.99  Negative charged surface: 238.194  Volume: 307.25
  Hydrophobic surface: 259.113  Hydrophilic surface: 333.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.