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PUBCHEM-ZINC02722269

 MMsINC code: MMs02912108
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1ccc(cc1)Cn1cc(S(=O)(=O)CC(=O)N2CCCC2)c2c1cccc2
InChI:   InChI=1/C21H21ClN2O3S/c22-17-9-7-16(8-10-17)13-24-14-20(18-5-1-2-6-19(18)24)28(26,27)15-21(25)23-11-3-4-12-23/h1-2,5-10,14H,3-4,11-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -4.83063  SlogP: 4.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144125  Sterimol/B1: 2.17092  Sterimol/B2: 2.79109  Sterimol/B3: 6.49914
  Sterimol/B4: 9.94108  Sterimol/L: 16.0725 
 
 Surface and Volume Properties
  Accessible surface: 668.965  Positive charged surface: 359.007  Negative charged surface: 305.243  Volume: 378.25
  Hydrophobic surface: 560.593  Hydrophilic surface: 108.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.