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MMsINC code: MMs03375540

Type: Ionized
Formula: C₂₄H₂₇O₂S₂-

SMILES:

S1CCSC1(c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(CCC2(C)C)(C)C

InChI:

InChI=1/C24H28O2S2/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.468 kcal/mol

Physical Properties
Molecular Weight: 411.61 g/mol	logS: -9.48187	SlogP: 5.3917	Reactive groups: 0

Topological Properties
Globularity: 0.156339	Sterimol/B1: 3.84623	Sterimol/B2: 4.70936	Sterimol/B3: 4.74852
Sterimol/B4: 7.21284	Sterimol/L: 14.8418

Surface and Volume Properties
Accessible surface: 645.54	Positive charged surface: 390.837	Negative charged surface: 254.703	Volume: 405.375
Hydrophobic surface: 442.674	Hydrophilic surface: 202.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs03375539
PUBCHEM-ZINC05762193