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NCID-ZINC01857813

 MMsINC code: MMs02372667
Type: Neutral
Formula: C17H14ClN3O4S2
SMILES:   Clc1cc(SC)c(S(=O)(=O)n2ccnc2O)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C17H14ClN3O4S2/c1-26-14-10-13(18)12(16(22)20-11-5-3-2-4-6-11)9-15(14)27(24,25)21-8-7-19-17(21)23/h2-10H,1H3,(H,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.901 g/mol  logS: -5.89553  SlogP: 3.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06387  Sterimol/B1: 2.71734  Sterimol/B2: 3.85573  Sterimol/B3: 3.99023
  Sterimol/B4: 7.38973  Sterimol/L: 17.1152 
 
 Surface and Volume Properties
  Accessible surface: 612.376  Positive charged surface: 299.078  Negative charged surface: 313.297  Volume: 343.25
  Hydrophobic surface: 433.025  Hydrophilic surface: 179.351
 
 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.