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CHEMDIV-ZINC06809549

 MMsINC code: MMs01037146
Type: Neutral
Formula: C21H27ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NCC(N2CC(CC(C2)C)C)c2ccccc2)cc1
InChI:   InChI=1/C21H27ClN2O2S/c1-16-12-17(2)15-24(14-16)21(18-6-4-3-5-7-18)13-23-27(25,26)20-10-8-19(22)9-11-20/h3-11,16-17,21,23H,12-15H2,1-2H3/t16-,17+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.978 g/mol  logS: -4.78063  SlogP: 4.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187441  Sterimol/B1: 2.0368  Sterimol/B2: 3.25647  Sterimol/B3: 7.08632
  Sterimol/B4: 8.57527  Sterimol/L: 16.9847 
 
 Surface and Volume Properties
  Accessible surface: 663.805  Positive charged surface: 367.742  Negative charged surface: 296.063  Volume: 383.375
  Hydrophobic surface: 553.686  Hydrophilic surface: 110.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01037147
CHEMDIV-ZINC06809549