MMsINC Database Search


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MMsINC code: MMs02012763

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S1CCC(NC(=O)c2ccc(OCCCC)cc2)=C1C(OC)=O

InChI:

InChI=1/C17H21NO4S/c1-3-4-10-22-13-7-5-12(6-8-13)16(19)18-14-9-11-23-15(14)17(20)21-2/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0596 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.69332	SlogP: 3.1168	Reactive groups: 0

Topological Properties
Globularity: 0.0117587	Sterimol/B1: 2.62251	Sterimol/B2: 2.80982	Sterimol/B3: 5.50466
Sterimol/B4: 6.21139	Sterimol/L: 18.5699

Surface and Volume Properties
Accessible surface: 615.194	Positive charged surface: 423.53	Negative charged surface: 191.664	Volume: 318.375
Hydrophobic surface: 480.476	Hydrophilic surface: 134.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.