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NCID-ZINC05047534

 MMsINC code: MMs02432171
Type: Neutral
Formula: C14H15N5O4S
SMILES:   s1cccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H15N5O4S/c20-4-7-10(21)11(22)14(23-7)19-6-17-9-12(15-5-16-13(9)19)18-8-2-1-3-24-8/h1-3,5-7,10-11,14,20-22H,4H2,(H,15,16,18)/t7-,10+,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.371 g/mol  logS: -2.82713  SlogP: 0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363263  Sterimol/B1: 3.15106  Sterimol/B2: 3.37836  Sterimol/B3: 3.56998
  Sterimol/B4: 5.19877  Sterimol/L: 17.6125 
 
 Surface and Volume Properties
  Accessible surface: 561.528  Positive charged surface: 383.442  Negative charged surface: 178.086  Volume: 292.875
  Hydrophobic surface: 328.645  Hydrophilic surface: 232.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02432172
NCID-ZINC05047534