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COMGENEX-ZINC06837134

 MMsINC code: MMs01215530
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(C)C)C(=O)NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C23H31N3O2S/c1-16(2)26(22(28)24-23(3,4)5)15-20(27)25-13-11-19-18(12-14-29-19)21(25)17-9-7-6-8-10-17/h6-10,12,14,16,21H,11,13,15H2,1-5H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -4.72731  SlogP: 4.53617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178678  Sterimol/B1: 2.54408  Sterimol/B2: 4.09095  Sterimol/B3: 6.51476
  Sterimol/B4: 7.15498  Sterimol/L: 16.8561 
 
 Surface and Volume Properties
  Accessible surface: 665.546  Positive charged surface: 432.495  Negative charged surface: 233.051  Volume: 414.625
  Hydrophobic surface: 563.973  Hydrophilic surface: 101.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.