MMsINC Database Search


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MMsINC code: MMs02683560

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

S(=O)(=O)(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H14O3S/c1-12(15(16)13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2912 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.95203	SlogP: 2.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0921207	Sterimol/B1: 2.06268	Sterimol/B2: 3.80273	Sterimol/B3: 4.77693
Sterimol/B4: 5.64942	Sterimol/L: 14.888

Surface and Volume Properties
Accessible surface: 485.555	Positive charged surface: 229.168	Negative charged surface: 256.386	Volume: 253.5
Hydrophobic surface: 389.737	Hydrophilic surface: 95.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.