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ENAMINE-ZINC03238157

 MMsINC code: MMs01323204
Type: Neutral
Formula: C21H15ClFN5O4S
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C21H15ClFN5O4S/c1-12-17(19(27-32-12)18-15(22)4-2-5-16(18)23)20(29)26-13-6-8-14(9-7-13)33(30,31)28-21-24-10-3-11-25-21/h2-11H,1H3,(H,26,29)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.899 g/mol  logS: -6.9055  SlogP: 4.28562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591607  Sterimol/B1: 2.42476  Sterimol/B2: 3.90833  Sterimol/B3: 4.03982
  Sterimol/B4: 9.95458  Sterimol/L: 17.7007 
 
 Surface and Volume Properties
  Accessible surface: 694.522  Positive charged surface: 344.716  Negative charged surface: 349.806  Volume: 395.125
  Hydrophobic surface: 536.079  Hydrophilic surface: 158.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.