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NCID-ZINC04994351

 MMsINC code: MMs02425595
Type: Neutral
Formula: C18H20N4O9S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C(OC(=O)C)C(OC)=O)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C18H20N4O9S/c1-7(23)28-11-12(14(18(26)27-4)30-9(3)25)31-17(13(11)29-8(2)24)22-6-21-10-15(22)19-5-20-16(10)32/h5-6,11-14,17H,1-4H3,(H,19,20,32)/t11-,12+,13+,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.443 g/mol  logS: -4.13039  SlogP: -0.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147295  Sterimol/B1: 2.39641  Sterimol/B2: 2.54547  Sterimol/B3: 5.91558
  Sterimol/B4: 11.1274  Sterimol/L: 17.2099 
 
 Surface and Volume Properties
  Accessible surface: 700.207  Positive charged surface: 425.454  Negative charged surface: 274.753  Volume: 389.25
  Hydrophobic surface: 436.077  Hydrophilic surface: 264.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.