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ENAMINE-ZINC03437489

 MMsINC code: MMs01441653
Type: Neutral
Formula: C19H23ClN2O3S
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H23ClN2O3S/c1-13(2)18(15-5-7-16(20)8-6-15)19(23)22-12-11-14-3-9-17(10-4-14)26(21,24)25/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H2,21,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.923 g/mol  logS: -5.61496  SlogP: 3.08587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542849  Sterimol/B1: 3.18562  Sterimol/B2: 3.71777  Sterimol/B3: 3.82748
  Sterimol/B4: 8.09656  Sterimol/L: 19.5518 
 
 Surface and Volume Properties
  Accessible surface: 657.702  Positive charged surface: 351.042  Negative charged surface: 306.661  Volume: 360.375
  Hydrophobic surface: 462.659  Hydrophilic surface: 195.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01441654
ENAMINE-ZINC03437489