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CHEMDIV-ZINC06797060

 MMsINC code: MMs01025552
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S1CC(N(C(=O)Nc2ccccc2OC)C1c1ccccc1)C(=O)NCCC
InChI:   InChI=1/C21H25N3O3S/c1-3-13-22-19(25)17-14-28-20(15-9-5-4-6-10-15)24(17)21(26)23-16-11-7-8-12-18(16)27-2/h4-12,17,20H,3,13-14H2,1-2H3,(H,22,25)(H,23,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.86348  SlogP: 3.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156144  Sterimol/B1: 3.71591  Sterimol/B2: 4.61424  Sterimol/B3: 6.63907
  Sterimol/B4: 7.93636  Sterimol/L: 17.1498 
 
 Surface and Volume Properties
  Accessible surface: 676.032  Positive charged surface: 464.635  Negative charged surface: 211.398  Volume: 378.375
  Hydrophobic surface: 573.189  Hydrophilic surface: 102.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.