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COMGENEX-ZINC04930645

 MMsINC code: MMs01171067
Type: Neutral
Formula: C17H23ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NC(CC)C
InChI:   InChI=1/C17H23ClN2O3S/c1-4-11(2)19-16(22)14-10-24-17(20(14)15(21)9-23-3)12-7-5-6-8-13(12)18/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,19,22)/t11-,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.901 g/mol  logS: -4.35216  SlogP: 2.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177762  Sterimol/B1: 2.6625  Sterimol/B2: 5.29808  Sterimol/B3: 6.22477
  Sterimol/B4: 6.26212  Sterimol/L: 15.0495 
 
 Surface and Volume Properties
  Accessible surface: 606.629  Positive charged surface: 378.497  Negative charged surface: 228.132  Volume: 344.625
  Hydrophobic surface: 482.89  Hydrophilic surface: 123.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.