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ENAMINE-ZINC03383746

 MMsINC code: MMs01408769
Type: Neutral
Formula: C27H33N3O4S3
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)N(CC)C1CCS(=O)(=O)C1)N(CCc1ccccc1)
C2=O)C
InChI:   InChI=1/C27H33N3O4S3/c1-3-29(20-12-14-37(33,34)17-20)23(31)16-35-27-28-25-24(21-10-9-18(2)15-22(21)36-25)26(32)30(27)13-11-19-7-5-4-6-8-19/h4-8,18,20H,3,9-17H2,1-2H3/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=74.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.776 g/mol  logS: -7.38728  SlogP: 4.32761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318006  Sterimol/B1: 2.4391  Sterimol/B2: 2.47466  Sterimol/B3: 4.62532
  Sterimol/B4: 13.883  Sterimol/L: 21.1695 
 
 Surface and Volume Properties
  Accessible surface: 850.867  Positive charged surface: 515.953  Negative charged surface: 334.914  Volume: 509.75
  Hydrophobic surface: 675.664  Hydrophilic surface: 175.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.