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PUBCHEM-ZINC04752235

 MMsINC code: MMs03166070
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)CC)CCOC
InChI:   InChI=1/C21H25ClN2O3S/c1-3-19(25)23(11-12-27-2)14-20(26)24-10-8-18-17(9-13-28-18)21(24)15-4-6-16(22)7-5-15/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)=111.774 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: 0.250869  Sterimol/B1: 2.38365  Sterimol/B2: 4.49031  Sterimol/B3: 7.71958
  Sterimol/B4: 7.98284  Sterimol/L: 15.4856 
 
 Surface and Volume Properties
  Accessible surface: 658.396  Positive charged surface: 421.418  Negative charged surface: 236.978  Volume: 391.875
  Hydrophobic surface: 603.571  Hydrophilic surface: 54.825
 
 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.