MMsINC Database Search


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MMsINC code: MMs02720441

Type: Neutral
Formula: C₁₇H₁₈O₄S₂

SMILES:

S(=O)(=O)(C\C=C\S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18O4S2/c1-14-4-8-16(9-5-14)22(18,19)12-3-13-23(20,21)17-10-6-15(2)7-11-17/h3-12H,13H2,1-2H3/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8604 kcal/mol

Physical Properties
Molecular Weight: 350.459 g/mol	logS: -4.68101	SlogP: 3.06474	Reactive groups: 0

Topological Properties
Globularity: 0.0610721	Sterimol/B1: 3.26474	Sterimol/B2: 3.33449	Sterimol/B3: 4.51536
Sterimol/B4: 6.2292	Sterimol/L: 18.1926

Surface and Volume Properties
Accessible surface: 600.152	Positive charged surface: 301.438	Negative charged surface: 298.714	Volume: 314.5
Hydrophobic surface: 479.434	Hydrophilic surface: 120.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.