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ENAMINE-ZINC03229076

 MMsINC code: MMs01318019
Type: Neutral
Formula: C28H23N3O3S3
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C2N(S(=O)(=O)c3sccc3)Cc3c(C2)cccc
3)cc1)C
InChI:   InChI=1/C28H23N3O3S3/c1-18-8-13-23-25(15-18)36-28(30-23)19-9-11-22(12-10-19)29-27(32)24-16-20-5-2-3-6-21(20)17-31(24)37(33,34)26-7-4-14-35-26/h2-15,24H,16-17H2,1H3,(H,29,32)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=151.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.708 g/mol  logS: -9.05634  SlogP: 6.35389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504008  Sterimol/B1: 4.03838  Sterimol/B2: 5.49712  Sterimol/B3: 5.52093
  Sterimol/B4: 5.6048  Sterimol/L: 23.584 
 
 Surface and Volume Properties
  Accessible surface: 790.26  Positive charged surface: 418.422  Negative charged surface: 371.838  Volume: 482.375
  Hydrophobic surface: 700.764  Hydrophilic surface: 89.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.