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NCID-ZINC01581181

 MMsINC code: MMs02238624
Type: Neutral
Formula: C14H18ClN5O6S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC2C(OC(OC2)(C)C)C1OS(=O)(=O)C
InChI:   InChI=1/C14H18ClN5O6S/c1-14(2)23-4-6-8(25-14)9(26-27(3,21)22)12(24-6)20-5-17-7-10(16)18-13(15)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3,(H2,16,18,19)/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.846 g/mol  logS: -4.41656  SlogP: 0.5511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153981  Sterimol/B1: 2.46452  Sterimol/B2: 2.82408  Sterimol/B3: 5.88509
  Sterimol/B4: 8.4908  Sterimol/L: 14.5502 
 
 Surface and Volume Properties
  Accessible surface: 573.699  Positive charged surface: 324.615  Negative charged surface: 249.084  Volume: 329.75
  Hydrophobic surface: 318.632  Hydrophilic surface: 255.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.