MMsINC Database Search


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MMsINC code: MMs00724213

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S1\C(=C\c2cc(OCC)c(OCC=C)cc2)\C(=O)N(CC)C1=O

InChI:

InChI=1/C17H19NO4S/c1-4-9-22-13-8-7-12(10-14(13)21-6-3)11-15-16(19)18(5-2)17(20)23-15/h4,7-8,10-11H,1,5-6,9H2,2-3H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8333 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.23608	SlogP: 3.7063	Reactive groups: 0

Topological Properties
Globularity: 0.0309951	Sterimol/B1: 2.38677	Sterimol/B2: 3.82147	Sterimol/B3: 3.94105
Sterimol/B4: 7.17245	Sterimol/L: 18.8361

Surface and Volume Properties
Accessible surface: 604.193	Positive charged surface: 365.589	Negative charged surface: 238.604	Volume: 314.25
Hydrophobic surface: 387.755	Hydrophilic surface: 216.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.