MMsINC Database Search


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MMsINC code: MMs02145798

Type: Neutral
Formula: C₁₅H₁₄O₄S₂

SMILES:

S(=O)(=O)(C1c2c(S(=O)(=O)C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H14O4S2/c1-11-6-8-12(9-7-11)21(18,19)15-10-20(16,17)14-5-3-2-4-13(14)15/h2-9,15H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5147 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -4.05692	SlogP: 2.39282	Reactive groups: 0

Topological Properties
Globularity: 0.108472	Sterimol/B1: 3.12125	Sterimol/B2: 3.76339	Sterimol/B3: 4.97827
Sterimol/B4: 5.75393	Sterimol/L: 13.8489

Surface and Volume Properties
Accessible surface: 481.344	Positive charged surface: 233.782	Negative charged surface: 247.561	Volume: 271.25
Hydrophobic surface: 367.546	Hydrophilic surface: 113.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.