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COMGENEX-ZINC06688922

 MMsINC code: MMs01183984
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccc(cc1)C)CCN1CCOCC1
InChI:   InChI=1/C23H28N4O2S/c1-19-4-6-20(7-5-19)17-26-9-8-24-22(26)18-27(23(28)21-3-2-16-30-21)11-10-25-12-14-29-15-13-25/h2-9,16H,10-15,17-18H2,1H3

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Potential Energy
Epot(MMFF94)=172.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -3.76083  SlogP: 3.80872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221415  Sterimol/B1: 2.79726  Sterimol/B2: 3.01129  Sterimol/B3: 6.34885
  Sterimol/B4: 11.5325  Sterimol/L: 15.2993 
 
 Surface and Volume Properties
  Accessible surface: 678.978  Positive charged surface: 466.229  Negative charged surface: 212.749  Volume: 410.5
  Hydrophobic surface: 612.156  Hydrophilic surface: 66.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01183985
COMGENEX-ZINC06688922