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CHEMDIV-ZINC03047401

 MMsINC code: MMs00907834
Type: Neutral
Formula: C20H28N2O2S2
SMILES:   S1c2c(NC(=O)C1C(C(=O)NCCCSC1CCCCC1)C)cccc2
InChI:   InChI=1/C20H28N2O2S2/c1-14(18-20(24)22-16-10-5-6-11-17(16)26-18)19(23)21-12-7-13-25-15-8-3-2-4-9-15/h5-6,10-11,14-15,18H,2-4,7-9,12-13H2,1H3,(H,21,23)(H,22,24)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.588 g/mol  logS: -5.67826  SlogP: 4.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365053  Sterimol/B1: 2.36457  Sterimol/B2: 2.40334  Sterimol/B3: 5.34753
  Sterimol/B4: 8.12056  Sterimol/L: 20.0765 
 
 Surface and Volume Properties
  Accessible surface: 680.332  Positive charged surface: 450.113  Negative charged surface: 230.219  Volume: 377.25
  Hydrophobic surface: 518.745  Hydrophilic surface: 161.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.