MMsINC Database Search


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MMsINC code: MMs02544767

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

S(C)c1ccc(cc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C14H12O2S/c1-17-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6684 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -4.80206	SlogP: 3.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0694174	Sterimol/B1: 2.50145	Sterimol/B2: 3.82685	Sterimol/B3: 4.40302
Sterimol/B4: 4.78544	Sterimol/L: 14.4728

Surface and Volume Properties
Accessible surface: 454.608	Positive charged surface: 240.534	Negative charged surface: 211.089	Volume: 231.125
Hydrophobic surface: 338.342	Hydrophilic surface: 116.266

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

MMs02544768
OAKWOOD-ZINC02528974