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NCID-ZINC04792183

 MMsINC code: MMs02406516
Type: Neutral
Formula: C14H21N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(OCC)=O)C(O)C1O
InChI:   InChI=1/C14H21N4O7PS/c1-3-22-26(21,23-4-2)24-5-8-10(19)11(20)14(25-8)18-7-17-9-12(18)15-6-16-13(9)27/h6-8,10-11,14,19-20H,3-5H2,1-2H3,(H,15,16,27)/t8-,10+,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.383 g/mol  logS: -3.00037  SlogP: -0.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06494  Sterimol/B1: 2.18467  Sterimol/B2: 3.30578  Sterimol/B3: 4.51647
  Sterimol/B4: 8.32583  Sterimol/L: 17.8163 
 
 Surface and Volume Properties
  Accessible surface: 678.301  Positive charged surface: 445.618  Negative charged surface: 232.683  Volume: 349.375
  Hydrophobic surface: 340.909  Hydrophilic surface: 337.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  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: 1
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Ions/Tautomers related molecules


MMs02406517
NCID-ZINC04792183