MMsINC Database Search


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MMsINC code: MMs03523807

Type: Neutral
Formula: C₁₇H₂₄O₄S

SMILES:

S(=O)(=O)(C1(CCCCC1)C(OC(C)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H24O4S/c1-13(2)21-16(18)17(11-5-4-6-12-17)22(19,20)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1327 kcal/mol

Physical Properties
Molecular Weight: 324.441 g/mol	logS: -4.53322	SlogP: 3.42322	Reactive groups: 0

Topological Properties
Globularity: 0.168277	Sterimol/B1: 2.65232	Sterimol/B2: 4.72515	Sterimol/B3: 5.4362
Sterimol/B4: 6.31436	Sterimol/L: 13.6823

Surface and Volume Properties
Accessible surface: 533.448	Positive charged surface: 326.078	Negative charged surface: 207.369	Volume: 309.125
Hydrophobic surface: 433.244	Hydrophilic surface: 100.204

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.