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COMGENEX-ZINC04605752

 MMsINC code: MMs01151402
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C(C)(C)C)CCOC)c1ccccc1C
InChI:   InChI=1/C24H32N2O3S/c1-17-8-6-7-9-18(17)22-19-11-15-30-20(19)10-12-26(22)21(27)16-25(13-14-29-5)23(28)24(2,3)4/h6-9,11,15,22H,10,12-14,16H2,1-5H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -4.47927  SlogP: 4.14719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159322  Sterimol/B1: 2.1361  Sterimol/B2: 4.06856  Sterimol/B3: 6.49507
  Sterimol/B4: 7.90522  Sterimol/L: 15.9608 
 
 Surface and Volume Properties
  Accessible surface: 672.757  Positive charged surface: 452.322  Negative charged surface: 220.435  Volume: 423
  Hydrophobic surface: 604.432  Hydrophilic surface: 68.325
 
 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.