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NCID-ZINC04792169

 MMsINC code: MMs02406497
Type: Neutral
Formula: C17H25N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C2OC(OC12)(C)C)COP(OCC)(OCC)=O
InChI:   InChI=1/C17H25N4O7PS/c1-5-23-29(22,24-6-2)25-7-10-12-13(28-17(3,4)27-12)16(26-10)21-9-20-11-14(21)18-8-19-15(11)30/h8-10,12-13,16H,5-7H2,1-4H3,(H,18,19,30)/t10-,12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.448 g/mol  logS: -4.54995  SlogP: 1.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804  Sterimol/B1: 2.48869  Sterimol/B2: 3.44447  Sterimol/B3: 6.26613
  Sterimol/B4: 8.83646  Sterimol/L: 17.4715 
 
 Surface and Volume Properties
  Accessible surface: 733.273  Positive charged surface: 464.114  Negative charged surface: 269.159  Volume: 395.75
  Hydrophobic surface: 397.933  Hydrophilic surface: 335.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.