MMsINC Database Search


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MMsINC code: MMs00837778

Type: Neutral
Formula: C₁₇H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C17H23NO4S/c1-4-22-17(20)12-7-9-18(10-8-12)16(19)14-6-5-13(23-3)11-15(14)21-2/h5-6,11-12H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8339 kcal/mol

Physical Properties
Molecular Weight: 337.44 g/mol	logS: -3.54104	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.141739	Sterimol/B1: 3.07308	Sterimol/B2: 3.35562	Sterimol/B3: 5.78293
Sterimol/B4: 7.27354	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 615.208	Positive charged surface: 428.99	Negative charged surface: 186.219	Volume: 323.5
Hydrophobic surface: 482.87	Hydrophilic surface: 132.338

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.