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CHEMDIV-ZINC06725315

 MMsINC code: MMs01002437
Type: Neutral
Formula: C21H34N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NCCC(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H34N2O3S/c1-16(2)13-14-22-20(24)19-8-6-7-15-23(19)27(25,26)18-11-9-17(10-12-18)21(3,4)5/h9-12,16,19H,6-8,13-15H2,1-5H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.58 g/mol  logS: -5.80416  SlogP: 3.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898029  Sterimol/B1: 2.47902  Sterimol/B2: 4.2518  Sterimol/B3: 4.50063
  Sterimol/B4: 9.3328  Sterimol/L: 17.1262 
 
 Surface and Volume Properties
  Accessible surface: 666.272  Positive charged surface: 471.437  Negative charged surface: 194.835  Volume: 393.25
  Hydrophobic surface: 508.627  Hydrophilic surface: 157.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.