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COMGENEX-ZINC06711349

 MMsINC code: MMs01191365
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S1C(C)C(=O)N(CCC(=O)NCc2cccnc2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C21H25N3O4S/c1-14-20(26)24(10-8-19(25)23-13-15-5-4-9-22-12-15)21(29-14)17-11-16(27-2)6-7-18(17)28-3/h4-7,9,11-12,14,21H,8,10,13H2,1-3H3,(H,23,25)/t14-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.43869  SlogP: 3.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159486  Sterimol/B1: 2.19091  Sterimol/B2: 3.64838  Sterimol/B3: 5.84501
  Sterimol/B4: 8.82839  Sterimol/L: 16.7539 
 
 Surface and Volume Properties
  Accessible surface: 698.295  Positive charged surface: 506.229  Negative charged surface: 192.067  Volume: 391.625
  Hydrophobic surface: 542.845  Hydrophilic surface: 155.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.