MMsINC Database Search


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MMsINC code: MMs02131700

Type: Neutral
Formula: C₁₄H₁₀O₃S

SMILES:

s1cccc1C(=O)CC1OC(=O)c2c1cccc2

InChI:

InChI=1/C14H10O3S/c15-11(13-6-3-7-18-13)8-12-9-4-1-2-5-10(9)14(16)17-12/h1-7,12H,8H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7015 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.67685	SlogP: 3.3281	Reactive groups: 0

Topological Properties
Globularity: 0.0564658	Sterimol/B1: 2.4664	Sterimol/B2: 2.97279	Sterimol/B3: 3.47529
Sterimol/B4: 6.50435	Sterimol/L: 14.7808

Surface and Volume Properties
Accessible surface: 463.109	Positive charged surface: 213.439	Negative charged surface: 249.67	Volume: 230
Hydrophobic surface: 365.265	Hydrophilic surface: 97.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.