MMsINC Database Search


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MMsINC code: MMs01983567

Type: Neutral
Formula: C₁₄H₁₄O₂S₂

SMILES:

s1cccc1C(=O)CC(CC(=O)c1sccc1)C

InChI:

InChI=1/C14H14O2S2/c1-10(8-11(15)13-4-2-6-17-13)9-12(16)14-5-3-7-18-14/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1487 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -3.88321	SlogP: 4.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0250101	Sterimol/B1: 2.10556	Sterimol/B2: 2.46678	Sterimol/B3: 3.55273
Sterimol/B4: 5.57329	Sterimol/L: 17.074

Surface and Volume Properties
Accessible surface: 500.14	Positive charged surface: 231.281	Negative charged surface: 268.86	Volume: 257
Hydrophobic surface: 431.435	Hydrophilic surface: 68.705

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.