MMsINC Database Search


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MMsINC code: MMs03957361

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S1\C(=C/c2cc(OCC)c(OC(C)C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C15H17NO4S/c1-4-19-12-7-10(5-6-11(12)20-9(2)3)8-13-14(17)16-15(18)21-13/h5-9H,4H2,1-3H3,(H,16,17,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0342 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -4.17305	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0505383	Sterimol/B1: 2.54243	Sterimol/B2: 3.19058	Sterimol/B3: 3.45517
Sterimol/B4: 9.52629	Sterimol/L: 14.6246

Surface and Volume Properties
Accessible surface: 554.924	Positive charged surface: 331.717	Negative charged surface: 223.207	Volume: 280.75
Hydrophobic surface: 311.43	Hydrophilic surface: 243.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.