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NCID-ZINC05758541

 MMsINC code: MMs02494778
Type: Neutral
Formula: C17H16N4O5S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COC(=O)c2ccccc2)C(O)C1O
InChI:   InChI=1/C17H16N4O5S/c22-12-10(6-25-17(24)9-4-2-1-3-5-9)26-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)27/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,18,19,27)/t10-,12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.404 g/mol  logS: -4.24662  SlogP: 0.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699304  Sterimol/B1: 2.95306  Sterimol/B2: 4.00972  Sterimol/B3: 4.90864
  Sterimol/B4: 7.56039  Sterimol/L: 17.9046 
 
 Surface and Volume Properties
  Accessible surface: 633.164  Positive charged surface: 374.082  Negative charged surface: 259.081  Volume: 330.75
  Hydrophobic surface: 346.722  Hydrophilic surface: 286.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02494779
NCID-ZINC05758541