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ASINEX-ZINC04847619

 MMsINC code: MMs00377650
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)c1c2CCCc2sc1NC(=O)CN1CCOCC1
InChI:   InChI=1/C20H21ClN2O3S/c21-14-6-4-13(5-7-14)19(25)18-15-2-1-3-16(15)27-20(18)22-17(24)12-23-8-10-26-11-9-23/h4-7H,1-3,8-12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -5.12204  SlogP: 3.39184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719249  Sterimol/B1: 3.01106  Sterimol/B2: 4.58297  Sterimol/B3: 5.33825
  Sterimol/B4: 9.22013  Sterimol/L: 15.473 
 
 Surface and Volume Properties
  Accessible surface: 660.485  Positive charged surface: 429.431  Negative charged surface: 231.054  Volume: 362.875
  Hydrophobic surface: 590.013  Hydrophilic surface: 70.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00377651
ASINEX-ZINC04847619