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COMGENEX-ZINC04459299

 MMsINC code: MMs01140426
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C)CCCOC
InChI:   InChI=1/C21H25ClN2O3S/c1-15(25)23(10-3-12-27-2)14-20(26)24-11-8-19-18(9-13-28-19)21(24)16-4-6-17(22)7-5-16/h4-7,9,13,21H,3,8,10-12,14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.3361  SlogP: 3.85607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135111  Sterimol/B1: 2.21758  Sterimol/B2: 5.70199  Sterimol/B3: 6.89518
  Sterimol/B4: 7.26508  Sterimol/L: 18.3281 
 
 Surface and Volume Properties
  Accessible surface: 678.484  Positive charged surface: 424.493  Negative charged surface: 253.991  Volume: 390.625
  Hydrophobic surface: 633.485  Hydrophilic surface: 44.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.