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MMsINC code: MMs00981978

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S1CC(N(C(=O)CC)C1c1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C14H17NO4S/c1-3-12(16)15-11(14(17)18)8-20-13(15)9-4-6-10(19-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4726 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -2.70182	SlogP: 2.2279	Reactive groups: 0

Topological Properties
Globularity: 0.213158	Sterimol/B1: 2.24036	Sterimol/B2: 3.6041	Sterimol/B3: 4.64816
Sterimol/B4: 8.19574	Sterimol/L: 13.9912

Surface and Volume Properties
Accessible surface: 503.368	Positive charged surface: 327.555	Negative charged surface: 175.814	Volume: 268.875
Hydrophobic surface: 334.413	Hydrophilic surface: 168.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00981979
CHEMDIV-ZINC05035991