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CHEMDIV-ZINC04035334

 MMsINC code: MMs00923674
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CCO)c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C21H26N2O4S/c1-3-21(25)23-16(2)13-18-14-19(9-10-20(18)23)28(26,27)22(11-12-24)15-17-7-5-4-6-8-17/h4-10,14,16,24H,3,11-13,15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.68011  SlogP: 2.82377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833297  Sterimol/B1: 2.63748  Sterimol/B2: 3.63616  Sterimol/B3: 5.00976
  Sterimol/B4: 7.02557  Sterimol/L: 18.3087 
 
 Surface and Volume Properties
  Accessible surface: 648.297  Positive charged surface: 414.348  Negative charged surface: 233.949  Volume: 379.75
  Hydrophobic surface: 489.417  Hydrophilic surface: 158.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.