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PUBCHEM-ZINC04753598

 MMsINC code: MMs03166372
Type: Neutral
Formula: C21H25ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(CC)C)C(=O)C
InChI:   InChI=1/C21H25ClN2O2S/c1-4-14(2)24(15(3)25)13-20(26)23-11-9-19-18(10-12-27-19)21(23)16-5-7-17(22)8-6-16/h5-8,10,12,14,21H,4,9,11,13H2,1-3H3/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.962 g/mol  logS: -4.84788  SlogP: 4.61807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163563  Sterimol/B1: 2.62984  Sterimol/B2: 5.49659  Sterimol/B3: 5.51441
  Sterimol/B4: 6.88173  Sterimol/L: 15.2441 
 
 Surface and Volume Properties
  Accessible surface: 641.176  Positive charged surface: 346.808  Negative charged surface: 294.368  Volume: 381.375
  Hydrophobic surface: 568.684  Hydrophilic surface: 72.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.