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PUBCHEM-ZINC05115382

 MMsINC code: MMs03203387
Type: Neutral
Formula: C18H20N4O4S
SMILES:   S(=O)(=O)(NC(Cc1[nH]cnc1)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C18H20N4O4S/c1-22(2)16-7-3-6-14-13(16)5-4-8-17(14)27(25,26)21-15(18(23)24)9-12-10-19-11-20-12/h3-8,10-11,15,21H,9H2,1-2H3,(H,19,20)(H,23,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=109.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -3.6105  SlogP: 1.60307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121217  Sterimol/B1: 3.44577  Sterimol/B2: 3.98767  Sterimol/B3: 5.89272
  Sterimol/B4: 6.13627  Sterimol/L: 17.1575 
 
 Surface and Volume Properties
  Accessible surface: 592.747  Positive charged surface: 420.308  Negative charged surface: 168.004  Volume: 342.875
  Hydrophobic surface: 423.621  Hydrophilic surface: 169.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.