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CHEMDIV-ZINC06798804

 MMsINC code: MMs01027167
Type: Neutral
Formula: C23H25ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)N2CC(CC(C2)C)C)cc(cc3)C)cc1
InChI:   InChI=1/C23H25ClN2OS/c1-14-4-9-19-20(11-14)25-21(22(19)28-18-7-5-17(24)6-8-18)23(27)26-12-15(2)10-16(3)13-26/h4-9,11,15-16,25H,10,12-13H2,1-3H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.985 g/mol  logS: -7.079  SlogP: 6.39902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167492  Sterimol/B1: 2.48454  Sterimol/B2: 3.88924  Sterimol/B3: 4.86287
  Sterimol/B4: 11.3161  Sterimol/L: 16.1043 
 
 Surface and Volume Properties
  Accessible surface: 673.828  Positive charged surface: 391.188  Negative charged surface: 280.57  Volume: 395.375
  Hydrophobic surface: 585.738  Hydrophilic surface: 88.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.