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PUBCHEM-ZINC05594794

 MMsINC code: MMs03317954
Type: Neutral
Formula: C16H23N5O4S
SMILES:   S(C1CCCCC1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H23N5O4S/c17-13-10-14(20-16(19-13)26-8-4-2-1-3-5-8)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,1-6H2,(H2,17,19,20)/t9-,11+,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.457 g/mol  logS: -4.05696  SlogP: 0.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453238  Sterimol/B1: 3.19749  Sterimol/B2: 3.53686  Sterimol/B3: 3.92046
  Sterimol/B4: 5.83553  Sterimol/L: 18.2585 
 
 Surface and Volume Properties
  Accessible surface: 603.554  Positive charged surface: 451.612  Negative charged surface: 151.941  Volume: 335.25
  Hydrophobic surface: 326.228  Hydrophilic surface: 277.326
 
 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: no related molecules available.