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COMGENEX-ZINC04796547

 MMsINC code: MMs01162036
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC1CCCC1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C22H30N4O2S/c1-3-15(2)19(23-18(27)14-13-16-9-7-8-10-16)20(28)24-22-26-25-21(29-22)17-11-5-4-6-12-17/h4-6,11-12,15-16,19H,3,7-10,13-14H2,1-2H3,(H,23,27)(H,24,26,28)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -8.31257  SlogP: 4.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394794  Sterimol/B1: 2.08253  Sterimol/B2: 3.58349  Sterimol/B3: 3.68377
  Sterimol/B4: 8.68244  Sterimol/L: 23.0808 
 
 Surface and Volume Properties
  Accessible surface: 741.509  Positive charged surface: 475.031  Negative charged surface: 266.478  Volume: 408.5
  Hydrophobic surface: 585.539  Hydrophilic surface: 155.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.