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COMGENEX-ZINC04752357

 MMsINC code: MMs01157127
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C1CC1)CCOC)c1ccccc1C
InChI:   InChI=1/C23H28N2O3S/c1-16-5-3-4-6-18(16)22-19-10-14-29-20(19)9-11-25(22)21(26)15-24(12-13-28-2)23(27)17-7-8-17/h3-6,10,14,17,22H,7-9,11-13,15H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=116.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.17546  SlogP: 3.51109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129065  Sterimol/B1: 2.37986  Sterimol/B2: 3.59548  Sterimol/B3: 5.78331
  Sterimol/B4: 8.40491  Sterimol/L: 15.7887 
 
 Surface and Volume Properties
  Accessible surface: 661.034  Positive charged surface: 446.477  Negative charged surface: 214.557  Volume: 406.25
  Hydrophobic surface: 597.272  Hydrophilic surface: 63.762
 
 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.