MMsINC Database Search


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MMsINC code: MMs02427242

Type: Neutral
Formula: C₁₁H₁₀O₃S

SMILES:

SCC1=CC(Oc2c1ccc(OC)c2)=O

InChI:

InChI=1/C11H10O3S/c1-13-8-2-3-9-7(6-15)4-11(12)14-10(9)5-8/h2-5,15H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.46 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -3.81943	SlogP: 1.9274	Reactive groups: 1

Topological Properties
Globularity: 0.0314484	Sterimol/B1: 2.59011	Sterimol/B2: 3.42116	Sterimol/B3: 4.4036
Sterimol/B4: 5.46073	Sterimol/L: 12.24

Surface and Volume Properties
Accessible surface: 408.991	Positive charged surface: 245.32	Negative charged surface: 163.671	Volume: 198.625
Hydrophobic surface: 278.457	Hydrophilic surface: 130.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.