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MMsINC code: MMs00831905

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H17NO4S/c1-22-11-6-4-5-10(9-11)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)23-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2305 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -4.42847	SlogP: 3.58594	Reactive groups: 0

Topological Properties
Globularity: 0.0154173	Sterimol/B1: 2.92638	Sterimol/B2: 3.0182	Sterimol/B3: 3.2327
Sterimol/B4: 6.43653	Sterimol/L: 17.808

Surface and Volume Properties
Accessible surface: 568.388	Positive charged surface: 364.667	Negative charged surface: 203.72	Volume: 299.25
Hydrophobic surface: 442.902	Hydrophilic surface: 125.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00831906
CHEMDIV-ZINC00090066