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PUBCHEM-ZINC02114747

 MMsINC code: MMs02873388
Type: Neutral
Formula: C18H15ClN4O4S
SMILES:   Clc1cn(nc1C(=O)N\N=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)C
InChI:   InChI=1/C18H15ClN4O4S/c1-23-12-16(19)17(22-23)18(24)21-20-11-13-7-9-14(10-8-13)27-28(25,26)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,24)/b20-11+

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Potential Energy
Epot(MMFF94)=112.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.861 g/mol  logS: -4.85274  SlogP: 2.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238156  Sterimol/B1: 2.60087  Sterimol/B2: 3.90013  Sterimol/B3: 4.7805
  Sterimol/B4: 6.13394  Sterimol/L: 19.1819 
 
 Surface and Volume Properties
  Accessible surface: 662.504  Positive charged surface: 346.546  Negative charged surface: 315.958  Volume: 352.5
  Hydrophobic surface: 474.527  Hydrophilic surface: 187.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.