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CHEMDIV-ZINC04762527

 MMsINC code: MMs00949236
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)NCc3cccnc3)c2C)cc1
InChI:   InChI=1/C23H27N3O4S/c1-15-9-16(2)14-26(13-15)31(28,29)19-6-7-21-20(10-19)17(3)22(30-21)23(27)25-12-18-5-4-8-24-11-18/h4-8,10-11,15-16H,9,12-14H2,1-3H3,(H,25,27)/t15-,16+

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Potential Energy
Epot(MMFF94)=51.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.87074  SlogP: 3.99922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054225  Sterimol/B1: 2.00309  Sterimol/B2: 4.24619  Sterimol/B3: 4.42095
  Sterimol/B4: 8.20942  Sterimol/L: 20.475 
 
 Surface and Volume Properties
  Accessible surface: 737.534  Positive charged surface: 493.111  Negative charged surface: 238.495  Volume: 412
  Hydrophobic surface: 574.065  Hydrophilic surface: 163.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.