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PUBCHEM-ZINC05807409

 MMsINC code: MMs03393636
Type: Neutral
Formula: C17H18N4O5S
SMILES:   S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)NC=NC2=O
InChI:   InChI=1/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -4.00577  SlogP: 0.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122468  Sterimol/B1: 3.85691  Sterimol/B2: 4.2875  Sterimol/B3: 6.36704
  Sterimol/B4: 6.49363  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 620.595  Positive charged surface: 401.496  Negative charged surface: 219.099  Volume: 337.125
  Hydrophobic surface: 329.595  Hydrophilic surface: 291
 
 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


MMs03393637
PUBCHEM-ZINC05807409