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COMGENEX-ZINC05097220

 MMsINC code: MMs01174997
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CC1c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C21H20N4O2S/c1-13(22-19(27)17-12-16(17)14-8-4-2-5-9-14)18(26)23-21-25-24-20(28-21)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3,(H,22,27)(H,23,25,26)/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.52164  SlogP: 3.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182509  Sterimol/B1: 2.19543  Sterimol/B2: 2.45868  Sterimol/B3: 5.0069
  Sterimol/B4: 7.05234  Sterimol/L: 23.3777 
 
 Surface and Volume Properties
  Accessible surface: 693.642  Positive charged surface: 365.411  Negative charged surface: 328.231  Volume: 370.625
  Hydrophobic surface: 524.753  Hydrophilic surface: 168.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.