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IBS-ZINC01894776

 MMsINC code: MMs01780004
Type: Neutral
Formula: C25H27N3O3S3
SMILES:   S1\C(=C\c2ccc(cc2)CC)\C(=O)N(CCCC(=O)Nc2sc3c(CCCC3)c2C(=O)N)
C1=S
InChI:   InChI=1/C25H27N3O3S3/c1-2-15-9-11-16(12-10-15)14-19-24(31)28(25(32)34-19)13-5-8-20(29)27-23-21(22(26)30)17-6-3-4-7-18(17)33-23/h9-12,14H,2-8,13H2,1H3,(H2,26,30)(H,27,29)/b19-14+

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Potential Energy
Epot(MMFF94)=86.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.707 g/mol  logS: -8.61315  SlogP: 4.90821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773024  Sterimol/B1: 2.39703  Sterimol/B2: 3.68927  Sterimol/B3: 6.01696
  Sterimol/B4: 10.8845  Sterimol/L: 21.1826 
 
 Surface and Volume Properties
  Accessible surface: 817.544  Positive charged surface: 491.431  Negative charged surface: 326.113  Volume: 469.125
  Hydrophobic surface: 540.466  Hydrophilic surface: 277.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.