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PUBCHEM-ZINC02840519

 MMsINC code: MMs02935037
Type: Neutral
Formula: C23H26ClN5O2S
SMILES:   Clc1ccccc1C(=O)NC(C)c1nnc(SCC(=O)Nc2c(cccc2C)CC)n1C
InChI:   InChI=1/C23H26ClN5O2S/c1-5-16-10-8-9-14(2)20(16)26-19(30)13-32-23-28-27-21(29(23)4)15(3)25-22(31)17-11-6-7-12-18(17)24/h6-12,15H,5,13H2,1-4H3,(H,25,31)(H,26,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.013 g/mol  logS: -7.14047  SlogP: 5.01579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471773  Sterimol/B1: 2.86495  Sterimol/B2: 2.92389  Sterimol/B3: 5.4775
  Sterimol/B4: 7.49763  Sterimol/L: 22.4357 
 
 Surface and Volume Properties
  Accessible surface: 778.201  Positive charged surface: 442.215  Negative charged surface: 335.986  Volume: 437.75
  Hydrophobic surface: 616.844  Hydrophilic surface: 161.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.