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IBS-ZINC05453529

 MMsINC code: MMs01949410
Type: Neutral
Formula: C17H16ClN5O3S
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3cc(NC(=O)C)ccc3OC)nc2nc1
InChI:   InChI=1/C17H16ClN5O3S/c1-9(24)20-11-3-4-14(26-2)12(6-11)21-15(25)8-27-17-22-13-5-10(18)7-19-16(13)23-17/h3-7H,8H2,1-2H3,(H,20,24)(H,21,25)(H,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.866 g/mol  logS: -6.39719  SlogP: 3.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124187  Sterimol/B1: 2.23313  Sterimol/B2: 2.73546  Sterimol/B3: 2.78806
  Sterimol/B4: 10.108  Sterimol/L: 21.022 
 
 Surface and Volume Properties
  Accessible surface: 663.912  Positive charged surface: 404.898  Negative charged surface: 259.013  Volume: 344.125
  Hydrophobic surface: 455.117  Hydrophilic surface: 208.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.