MMsINC Database Search


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MMsINC code: MMs01724997

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C=1COC(=O)C=1c1ccccc1

InChI:

InChI=1/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4567 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -4.34904	SlogP: 2.5577	Reactive groups: 0

Topological Properties
Globularity: 0.134173	Sterimol/B1: 2.74387	Sterimol/B2: 4.30171	Sterimol/B3: 5.23252
Sterimol/B4: 5.49033	Sterimol/L: 14.0179

Surface and Volume Properties
Accessible surface: 523.406	Positive charged surface: 280.509	Negative charged surface: 242.897	Volume: 283.125
Hydrophobic surface: 375.028	Hydrophilic surface: 148.378

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.