MMsINC Database Search


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MMsINC code: MMs02387136

Type: Neutral
Formula: C₂₄H₃₀O₂S₂

SMILES:

S(Cc1ccccc1)C(=O)CCCCCCCCC(SCc1ccccc1)=O

InChI:

InChI=1/C24H30O2S2/c25-23(27-19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(26)28-20-22-15-9-6-10-16-22/h5-10,13-16H,1-4,11-12,17-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1502 kcal/mol

Physical Properties
Molecular Weight: 414.634 g/mol	logS: -8.11298	SlogP: 7.56	Reactive groups: 1

Topological Properties
Globularity: 0.0108765	Sterimol/B1: 2.62117	Sterimol/B2: 3.61771	Sterimol/B3: 3.6185
Sterimol/B4: 3.62437	Sterimol/L: 29.6235

Surface and Volume Properties
Accessible surface: 809.462	Positive charged surface: 499.449	Negative charged surface: 310.012	Volume: 421.625
Hydrophobic surface: 683.553	Hydrophilic surface: 125.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.