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ENAMINE-ZINC03382644

 MMsINC code: MMs01407994
Type: Neutral
Formula: C21H28N4O3S3
SMILES:   s1c2CCC(Cc2cc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CC=C)CC
InChI:   InChI=1/C21H28N4O3S3/c1-3-8-25-20(18-11-15-10-14(4-2)5-6-17(15)30-18)23-24-21(25)29-12-19(26)22-16-7-9-31(27,28)13-16/h3,11,14,16H,1,4-10,12-13H2,2H3,(H,22,26)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=65.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.678 g/mol  logS: -7.05857  SlogP: 3.36924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020023  Sterimol/B1: 1.99266  Sterimol/B2: 3.42946  Sterimol/B3: 3.82773
  Sterimol/B4: 9.14409  Sterimol/L: 23.2383 
 
 Surface and Volume Properties
  Accessible surface: 769.828  Positive charged surface: 475.92  Negative charged surface: 293.908  Volume: 432.125
  Hydrophobic surface: 514.538  Hydrophilic surface: 255.29
 
 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.