MMsINC Database Search


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MMsINC code: MMs01986154

Type: Neutral
Formula: C₁₅H₁₂O₃S

SMILES:

s1cccc1C=1Oc2c(cc(cc2C)C)C(=O)C=1O

InChI:

InChI=1/C15H12O3S/c1-8-6-9(2)14-10(7-8)12(16)13(17)15(18-14)11-4-3-5-19-11/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2128 kcal/mol

Physical Properties
Molecular Weight: 272.324 g/mol	logS: -4.66363	SlogP: 3.86684	Reactive groups: 1

Topological Properties
Globularity: 0.0105759	Sterimol/B1: 2.1264	Sterimol/B2: 2.51069	Sterimol/B3: 4.63999
Sterimol/B4: 5.29886	Sterimol/L: 15.0811

Surface and Volume Properties
Accessible surface: 473.41	Positive charged surface: 251.673	Negative charged surface: 221.737	Volume: 247.75
Hydrophobic surface: 398.107	Hydrophilic surface: 75.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.