MMsINC Database Search


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MMsINC code: MMs00413304

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

S(c1ccc(cc1)C(=O)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H14O2S/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9056 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.85468	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0647003	Sterimol/B1: 3.24532	Sterimol/B2: 3.68141	Sterimol/B3: 3.79413
Sterimol/B4: 5.80632	Sterimol/L: 16.0893

Surface and Volume Properties
Accessible surface: 505.721	Positive charged surface: 259.427	Negative charged surface: 246.294	Volume: 262.75
Hydrophobic surface: 389.383	Hydrophilic surface: 116.338

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.