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COMGENEX-ZINC04917402

 MMsINC code: MMs01168375
Type: Neutral
Formula: C20H28ClN3O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NCCN1CCCC1
InChI:   InChI=1/C20H28ClN3O2S/c1-14(2)19(26)24-17(18(25)22-9-12-23-10-5-6-11-23)13-27-20(24)15-7-3-4-8-16(15)21/h3-4,7-8,14,17,20H,5-6,9-13H2,1-2H3,(H,22,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.982 g/mol  logS: -4.2145  SlogP: 3.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149336  Sterimol/B1: 2.38131  Sterimol/B2: 2.97519  Sterimol/B3: 7.13141
  Sterimol/B4: 9.3513  Sterimol/L: 15.3174 
 
 Surface and Volume Properties
  Accessible surface: 665.754  Positive charged surface: 449.838  Negative charged surface: 215.917  Volume: 386.875
  Hydrophobic surface: 564.806  Hydrophilic surface: 100.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01168376
COMGENEX-ZINC04917402