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NCID-ZINC04365977

 MMsINC code: MMs02384167
Type: Neutral
Formula: C14H22N5O6PS
SMILES:   S=P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCC)OCC
InChI:   InChI=1/C14H22N5O6PS/c1-3-22-26(27,23-4-2)24-5-8-10(20)11(21)14(25-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.399 g/mol  logS: -3.34832  SlogP: 0.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909989  Sterimol/B1: 1.969  Sterimol/B2: 4.15651  Sterimol/B3: 4.64664
  Sterimol/B4: 9.43804  Sterimol/L: 16.2303 
 
 Surface and Volume Properties
  Accessible surface: 672.386  Positive charged surface: 484.11  Negative charged surface: 188.277  Volume: 353.5
  Hydrophobic surface: 310.414  Hydrophilic surface: 361.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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


MMs02384168
NCID-ZINC04365977