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COMGENEX-ZINC06766295

 MMsINC code: MMs01201776
Type: Neutral
Formula: C23H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C23H30N4O2S/c1-2-19-14-21(27-10-3-4-11-27)26-23(25-19)30-16-17-7-5-8-18(13-17)22(28)24-15-20-9-6-12-29-20/h5,7-8,13-14,20H,2-4,6,9-12,15-16H2,1H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -5.82614  SlogP: 4.10667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540615  Sterimol/B1: 2.25092  Sterimol/B2: 2.48094  Sterimol/B3: 7.32392
  Sterimol/B4: 9.33972  Sterimol/L: 22.1773 
 
 Surface and Volume Properties
  Accessible surface: 774.277  Positive charged surface: 553.398  Negative charged surface: 220.88  Volume: 419.25
  Hydrophobic surface: 621.54  Hydrophilic surface: 152.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.