MMsINC Database Search


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MMsINC code: MMs01985379

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

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

InChI:

InChI=1/C17H21NO4S/c1-3-4-5-6-9-22-13-8-7-12(10-14(13)21-2)11-15-16(19)18-17(20)23-15/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5765 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -5.26606	SlogP: 3.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0146099	Sterimol/B1: 2.57137	Sterimol/B2: 2.72582	Sterimol/B3: 5.49678
Sterimol/B4: 7.70615	Sterimol/L: 19.2401

Surface and Volume Properties
Accessible surface: 620.034	Positive charged surface: 411.096	Negative charged surface: 208.938	Volume: 318.5
Hydrophobic surface: 417.043	Hydrophilic surface: 202.991

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.