MMsINC Database Search


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MMsINC code: MMs02211670

Type: Neutral
Formula: C₁₅H₁₆O₄S

SMILES:

S(Oc1ccc(OC)cc1)(=O)(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H16O4S/c1-11-4-9-15(10-12(11)2)20(16,17)19-14-7-5-13(18-3)6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8504 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -4.48043	SlogP: 3.07974	Reactive groups: 0

Topological Properties
Globularity: 0.0991345	Sterimol/B1: 2.70314	Sterimol/B2: 3.15102	Sterimol/B3: 4.12549
Sterimol/B4: 7.5142	Sterimol/L: 12.7918

Surface and Volume Properties
Accessible surface: 493.262	Positive charged surface: 283.061	Negative charged surface: 210.2	Volume: 266.625
Hydrophobic surface: 412.149	Hydrophilic surface: 81.113

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.