MMsINC Database Search


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MMsINC code: MMs00087678

Type: Neutral
Formula: C₂₀H₁₆O₃S

SMILES:

s1c(-c2ccccc2)c(cc1C(=O)c1ccccc1)C(C(O)=O)C

InChI:

InChI=1/C20H16O3S/c1-13(20(22)23)16-12-17(18(21)14-8-4-2-5-9-14)24-19(16)15-10-6-3-7-11-15/h2-13H,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4699 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.89218	SlogP: 4.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0857362	Sterimol/B1: 2.30695	Sterimol/B2: 2.88997	Sterimol/B3: 4.99435
Sterimol/B4: 7.82847	Sterimol/L: 14.8826

Surface and Volume Properties
Accessible surface: 575.85	Positive charged surface: 294.233	Negative charged surface: 281.617	Volume: 315.25
Hydrophobic surface: 435.503	Hydrophilic surface: 140.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00087679
ASINEX-ZINC00186605