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PUBCHEM-ZINC02461722

 MMsINC code: MMs02888302
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCCC2)c2c1cccc2
InChI:   InChI=1/C21H21ClN2O3S/c22-18-9-3-1-7-16(18)13-24-14-20(17-8-2-4-10-19(17)24)28(26,27)15-21(25)23-11-5-6-12-23/h1-4,7-10,14H,5-6,11-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1295 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: 0.144025  Sterimol/B1: 2.45729  Sterimol/B2: 4.00244  Sterimol/B3: 6.69285
  Sterimol/B4: 7.48971  Sterimol/L: 16.1593 
 
 Surface and Volume Properties
  Accessible surface: 654.728  Positive charged surface: 361.567  Negative charged surface: 288.692  Volume: 375.125
  Hydrophobic surface: 548.191  Hydrophilic surface: 106.537
 
 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.