MMsINC Database Search


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MMsINC code: MMs02101797

Type: Neutral
Formula: C₁₅H₁₄O₄S₂

SMILES:

s1c2S(=O)(=O)CCC(OC(=O)c3cc(ccc3)C)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1928 kcal/mol

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

Topological Properties
Globularity: 0.0894881	Sterimol/B1: 2.54865	Sterimol/B2: 4.64458	Sterimol/B3: 4.75859
Sterimol/B4: 4.83991	Sterimol/L: 15.5705

Surface and Volume Properties
Accessible surface: 525.503	Positive charged surface: 241.657	Negative charged surface: 283.846	Volume: 276.5
Hydrophobic surface: 429.373	Hydrophilic surface: 96.13

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.