MMsINC Database Search


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MMsINC code: MMs01882764

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

s1cccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C14H12O3S/c1-17-10-4-6-12(14(16)9-10)13(15)7-5-11-3-2-8-18-11/h2-9,16H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5179 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.45861	SlogP: 3.3584	Reactive groups: 1

Topological Properties
Globularity: 0.00488455	Sterimol/B1: 2.3566	Sterimol/B2: 2.39131	Sterimol/B3: 2.56018
Sterimol/B4: 6.7969	Sterimol/L: 16.1813

Surface and Volume Properties
Accessible surface: 488.326	Positive charged surface: 263.933	Negative charged surface: 224.393	Volume: 240.5
Hydrophobic surface: 405.695	Hydrophilic surface: 82.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.