MMsINC Database Search


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MMsINC code: MMs02101810

Type: Neutral
Formula: C₁₅H₁₄O₄S₂

SMILES:

s1c2S(=O)(=O)CCC(OC(=O)c3ccc(cc3)C)c2cc1

InChI:

InChI=1/C15H14O4S2/c1-10-2-4-11(5-3-10)14(16)19-13-7-9-21(17,18)15-12(13)6-8-20-15/h2-6,8,13H,7,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3034 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -4.46474	SlogP: 3.22752	Reactive groups: 0

Topological Properties
Globularity: 0.0773829	Sterimol/B1: 3.09203	Sterimol/B2: 3.78923	Sterimol/B3: 4.25094
Sterimol/B4: 5.7834	Sterimol/L: 15.86

Surface and Volume Properties
Accessible surface: 525.712	Positive charged surface: 239.529	Negative charged surface: 286.183	Volume: 277.375
Hydrophobic surface: 431.379	Hydrophilic surface: 94.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.