MMsINC Database Search


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MMsINC code: MMs02356951

Type: Neutral
Formula: C₁₄H₁₄O₂S

SMILES:

s1cccc1C(C)(C)c1ccccc1C(O)=O

InChI:

InChI=1/C14H14O2S/c1-14(2,12-8-5-9-17-12)11-7-4-3-6-10(11)13(15)16/h3-9H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.761 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.36742	SlogP: 3.7722	Reactive groups: 0

Topological Properties
Globularity: 0.287201	Sterimol/B1: 2.05117	Sterimol/B2: 3.90421	Sterimol/B3: 4.05487
Sterimol/B4: 7.35723	Sterimol/L: 12.0266

Surface and Volume Properties
Accessible surface: 427.235	Positive charged surface: 234.22	Negative charged surface: 193.015	Volume: 232.875
Hydrophobic surface: 334.801	Hydrophilic surface: 92.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.