MMsINC Database Search


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MMsINC code: MMs00095704

Type: Neutral
Formula: C₁₄H₁₄O₃S

SMILES:

S(=O)(=O)(CCC(=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O3S/c1-11(15)8-9-18(16,17)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0565 kcal/mol

Physical Properties
Molecular Weight: 262.329 g/mol	logS: -3.62408	SlogP: 2.5926	Reactive groups: 1

Topological Properties
Globularity: 0.0616391	Sterimol/B1: 2.95668	Sterimol/B2: 3.6246	Sterimol/B3: 4.76949
Sterimol/B4: 4.84236	Sterimol/L: 15.595

Surface and Volume Properties
Accessible surface: 480.58	Positive charged surface: 241.901	Negative charged surface: 227.863	Volume: 242.25
Hydrophobic surface: 388.69	Hydrophilic surface: 91.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.