MMsINC Database Search


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MMsINC code: MMs02658952

Type: Neutral
Formula: C₁₇H₁₂O₂S

SMILES:

s1c2c(cccc2)c(C(=O)C)c1C(=O)c1ccccc1

InChI:

InChI=1/C17H12O2S/c1-11(18)15-13-9-5-6-10-14(13)20-17(15)16(19)12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3699 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -5.42331	SlogP: 4.3349	Reactive groups: 0

Topological Properties
Globularity: 0.116839	Sterimol/B1: 2.17927	Sterimol/B2: 3.38635	Sterimol/B3: 4.19002
Sterimol/B4: 7.16893	Sterimol/L: 14.3194

Surface and Volume Properties
Accessible surface: 494.598	Positive charged surface: 227.278	Negative charged surface: 262.294	Volume: 265.625
Hydrophobic surface: 440.877	Hydrophilic surface: 53.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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.