MMsINC Database Search


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MMsINC code: MMs02238162

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

S1(=O)(=O)C2C(=CC1)c1c(cc(OC)cc1)CC2

InChI:

InChI=1/C13H14O3S/c1-16-10-3-4-11-9(8-10)2-5-13-12(11)6-7-17(13,14)15/h3-4,6,8,13H,2,5,7H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6479 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -2.56988	SlogP: 1.82177	Reactive groups: 0

Topological Properties
Globularity: 0.0444217	Sterimol/B1: 3.1011	Sterimol/B2: 3.26721	Sterimol/B3: 3.68945
Sterimol/B4: 4.92202	Sterimol/L: 14.3184

Surface and Volume Properties
Accessible surface: 438.18	Positive charged surface: 284.44	Negative charged surface: 153.739	Volume: 224.875
Hydrophobic surface: 342.471	Hydrophilic surface: 95.709

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.