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ENAMINE-ZINC03504459

 MMsINC code: MMs01478813
Type: Neutral
Formula: C25H26ClN3O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NCC(N1CCCC1)c1occc1
InChI:   InChI=1/C25H26ClN3O4S/c26-20-10-9-19(16-24(20)34(31,32)29-14-11-18-6-1-2-7-21(18)29)25(30)27-17-22(23-8-5-15-33-23)28-12-3-4-13-28/h1-2,5-10,15-16,22H,3-4,11-14,17H2,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.019 g/mol  logS: -6.15633  SlogP: 4.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459136  Sterimol/B1: 2.50548  Sterimol/B2: 3.11259  Sterimol/B3: 4.99938
  Sterimol/B4: 9.47448  Sterimol/L: 19.3407 
 
 Surface and Volume Properties
  Accessible surface: 753.996  Positive charged surface: 428.452  Negative charged surface: 325.544  Volume: 448
  Hydrophobic surface: 655.358  Hydrophilic surface: 98.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01478814
ENAMINE-ZINC03504459