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NCID-ZINC01857797

 MMsINC code: MMs02372660
Type: Neutral
Formula: C17H14ClN3O4S2
SMILES:   Clc1cc(S)c(S(=O)(=O)n2ccnc2O)cc1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H14ClN3O4S2/c1-10-2-4-11(5-3-10)20-16(22)12-8-15(14(26)9-13(12)18)27(24,25)21-7-6-19-17(21)23/h2-9,26H,1H3,(H,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.901 g/mol  logS: -6.36603  SlogP: 3.32852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585536  Sterimol/B1: 3.16512  Sterimol/B2: 3.30567  Sterimol/B3: 4.59279
  Sterimol/B4: 6.71292  Sterimol/L: 18.0129 
 
 Surface and Volume Properties
  Accessible surface: 613.602  Positive charged surface: 293.009  Negative charged surface: 320.593  Volume: 341.875
  Hydrophobic surface: 411.285  Hydrophilic surface: 202.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.