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ASINEX-ZINC01379301

 MMsINC code: MMs00251979
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2c3CCCCc3ccc2)cc1
InChI:   InChI=1/C21H23ClN2O3S/c22-16-10-12-17(13-11-16)28(26,27)24-14-4-9-20(24)21(25)23-19-8-3-6-15-5-1-2-7-18(15)19/h3,6,8,10-13,20H,1-2,4-5,7,9,14H2,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -6.14433  SlogP: 4.01054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11081  Sterimol/B1: 2.23899  Sterimol/B2: 2.91677  Sterimol/B3: 6.3118
  Sterimol/B4: 7.78309  Sterimol/L: 17.4186 
 
 Surface and Volume Properties
  Accessible surface: 659.269  Positive charged surface: 376.243  Negative charged surface: 283.027  Volume: 376.75
  Hydrophobic surface: 601.153  Hydrophilic surface: 58.116
 
 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.