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CHEMDIV-ZINC06809537

 MMsINC code: MMs01037129
Type: Ionized
Formula: C21H28ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)NCC([NH+]2C(CCCC2C)C)c2ccccc2)cc1
InChI:   InChI=1/C21H27ClN2O2S/c1-16-7-6-8-17(2)24(16)21(18-9-4-3-5-10-18)15-23-27(25,26)20-13-11-19(22)12-14-20/h3-5,9-14,16-17,21,23H,6-8,15H2,1-2H3/p+1/t16-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.986 g/mol  logS: -5.00712  SlogP: 3.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214951  Sterimol/B1: 2.62243  Sterimol/B2: 5.54488  Sterimol/B3: 6.20691
  Sterimol/B4: 6.65661  Sterimol/L: 15.0648 
 
 Surface and Volume Properties
  Accessible surface: 633.677  Positive charged surface: 348.216  Negative charged surface: 285.461  Volume: 391.625
  Hydrophobic surface: 545.377  Hydrophilic surface: 88.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs01037128
CHEMDIV-ZINC06809537