MMsINC Database Search


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MMsINC code: MMs02668834

Type: Neutral
Formula: C₁₉H₁₄O₃S

SMILES:

s1cccc1C(OC(C(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C19H14O3S/c20-17(14-8-3-1-4-9-14)18(15-10-5-2-6-11-15)22-19(21)16-12-7-13-23-16/h1-13,18H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9483 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.44043	SlogP: 4.6246	Reactive groups: 0

Topological Properties
Globularity: 0.138216	Sterimol/B1: 2.54683	Sterimol/B2: 3.40898	Sterimol/B3: 4.14667
Sterimol/B4: 8.07864	Sterimol/L: 15.7978

Surface and Volume Properties
Accessible surface: 562.765	Positive charged surface: 260.594	Negative charged surface: 302.171	Volume: 302.375
Hydrophobic surface: 503.679	Hydrophilic surface: 59.086

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.