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ENAMINE-ZINC03192305

 MMsINC code: MMs01301686
Type: Neutral
Formula: C25H23N3O5S3
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)Cc2c
(C1)cccc2
InChI:   InChI=1/C25H23N3O5S3/c1-16-7-9-19(10-8-16)36(32,33)28-15-18-6-4-3-5-17(18)13-22(28)24(29)27-25-26-21-12-11-20(35(2,30)31)14-23(21)34-25/h3-12,14,22H,13,15H2,1-2H3,(H,26,27,29)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=119.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.673 g/mol  logS: -7.1481  SlogP: 4.02889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788939  Sterimol/B1: 2.34786  Sterimol/B2: 3.75308  Sterimol/B3: 5.96707
  Sterimol/B4: 9.87448  Sterimol/L: 20.6012 
 
 Surface and Volume Properties
  Accessible surface: 773.782  Positive charged surface: 398.434  Negative charged surface: 375.348  Volume: 458.5
  Hydrophobic surface: 613.633  Hydrophilic surface: 160.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.