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ENAMINE-ZINC03340404

 MMsINC code: MMs01382781
Type: Neutral
Formula: C23H27ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H27ClN2O3S/c24-20-13-12-18(16-22(20)30(28,29)26-14-5-1-2-6-15-26)23(27)25-21-11-7-9-17-8-3-4-10-19(17)21/h3-4,8,10,12-13,16,21H,1-2,5-7,9,11,14-15H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.999 g/mol  logS: -5.80354  SlogP: 4.80757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461711  Sterimol/B1: 2.46102  Sterimol/B2: 2.588  Sterimol/B3: 4.99963
  Sterimol/B4: 8.37605  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 675.352  Positive charged surface: 408.117  Negative charged surface: 267.235  Volume: 406.375
  Hydrophobic surface: 602.088  Hydrophilic surface: 73.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.