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CHEMDIV-ZINC06804201

 MMsINC code: MMs01031404
Type: Neutral
Formula: C21H27ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N(CC)c2cc(ccc2)C)cc1
InChI:   InChI=1/C21H27ClN2O2S/c1-3-24(18-8-6-7-16(2)15-18)21-10-5-4-9-20(21)23-27(25,26)19-13-11-17(22)12-14-19/h6-8,11-15,20-21,23H,3-5,9-10H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.978 g/mol  logS: -5.43595  SlogP: 4.76442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352534  Sterimol/B1: 2.14859  Sterimol/B2: 4.20627  Sterimol/B3: 5.52472
  Sterimol/B4: 8.94762  Sterimol/L: 12.9161 
 
 Surface and Volume Properties
  Accessible surface: 565.76  Positive charged surface: 334.06  Negative charged surface: 231.699  Volume: 380.375
  Hydrophobic surface: 471.812  Hydrophilic surface: 93.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.