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COMGENEX-ZINC04872927

 MMsINC code: MMs01164212
Type: Neutral
Formula: C21H30ClN3O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C21H30ClN3O2S/c1-15(2)20(27)25-18(14-28-21(25)16-8-4-5-9-17(16)22)19(26)23-10-13-24-11-6-3-7-12-24/h4-5,8-9,15,18,21H,3,6-7,10-14H2,1-2H3,(H,23,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.009 g/mol  logS: -4.41627  SlogP: 3.6362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128847  Sterimol/B1: 2.4255  Sterimol/B2: 4.35117  Sterimol/B3: 5.04913
  Sterimol/B4: 10.2476  Sterimol/L: 15.6112 
 
 Surface and Volume Properties
  Accessible surface: 688.059  Positive charged surface: 465.781  Negative charged surface: 222.278  Volume: 403.75
  Hydrophobic surface: 585.974  Hydrophilic surface: 102.085
 
 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


MMs01164213
COMGENEX-ZINC04872927