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ENAMINE-ZINC06432813

 MMsINC code: MMs01663342
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H25ClN2O3S/c1-3-24(4-2)28(26,27)20-14-16(12-13-18(20)22)21(25)23-19-11-7-9-15-8-5-6-10-17(15)19/h5-6,8,10,12-14,19H,3-4,7,9,11H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -5.50204  SlogP: 4.27337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869378  Sterimol/B1: 2.40102  Sterimol/B2: 4.19915  Sterimol/B3: 5.348
  Sterimol/B4: 6.6159  Sterimol/L: 17.3205 
 
 Surface and Volume Properties
  Accessible surface: 650.3  Positive charged surface: 378.795  Negative charged surface: 271.505  Volume: 385
  Hydrophobic surface: 532.773  Hydrophilic surface: 117.527
 
 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.