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COMGENEX-ZINC04439613

 MMsINC code: MMs01139404
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1cc2c(cc1)cccc2)C(=O)NC(CC)C
InChI:   InChI=1/C23H29N3O2S/c1-3-16(2)24-21(27)20-15-29-23(25-20)10-12-26(13-11-23)22(28)19-9-8-17-6-4-5-7-18(17)14-19/h4-9,14,16,20,25H,3,10-13,15H2,1-2H3,(H,24,27)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.84766  SlogP: 3.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492806  Sterimol/B1: 2.86251  Sterimol/B2: 3.64396  Sterimol/B3: 4.09229
  Sterimol/B4: 8.62837  Sterimol/L: 18.4206 
 
 Surface and Volume Properties
  Accessible surface: 694.511  Positive charged surface: 436.733  Negative charged surface: 248.555  Volume: 405.25
  Hydrophobic surface: 548.492  Hydrophilic surface: 146.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.