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MMsINC code: MMs00896281

Type: Neutral
Formula: C₁₄H₁₄O₃S

SMILES:

S(Cc1cc(ccc1)C)Cc1oc(cc1)C(O)=O

InChI:

InChI=1/C14H14O3S/c1-10-3-2-4-11(7-10)8-18-9-12-5-6-13(17-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8265 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -4.46603	SlogP: 4.25242	Reactive groups: 0

Topological Properties
Globularity: 0.0730015	Sterimol/B1: 2.40922	Sterimol/B2: 2.69507	Sterimol/B3: 4.61715
Sterimol/B4: 5.98865	Sterimol/L: 15.9448

Surface and Volume Properties
Accessible surface: 515.952	Positive charged surface: 295.071	Negative charged surface: 220.881	Volume: 247.75
Hydrophobic surface: 362.91	Hydrophilic surface: 153.042

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

MMs00896282
CHEMDIV-ZINC02944829