MMsINC Database Search


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MMsINC code: MMs02181265

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1C1OC(=O)c2c(C1)cccc2

InChI:

InChI=1/C13H10O2S/c14-13-10-5-2-1-4-9(10)8-11(15-13)12-6-3-7-16-12/h1-7,11H,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7208 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.52505	SlogP: 3.29777	Reactive groups: 0

Topological Properties
Globularity: 0.058056	Sterimol/B1: 2.75554	Sterimol/B2: 3.45854	Sterimol/B3: 3.63758
Sterimol/B4: 6.10819	Sterimol/L: 13.7413

Surface and Volume Properties
Accessible surface: 422.984	Positive charged surface: 200.727	Negative charged surface: 222.257	Volume: 211.625
Hydrophobic surface: 365.711	Hydrophilic surface: 57.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.