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MMsINC code: MMs00283107

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(CCC(NC(=O)c1cc(oc1C)-c1ccccc1)C(O)=O)C

InChI:

InChI=1/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8641 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -5.02772	SlogP: 3.19112	Reactive groups: 0

Topological Properties
Globularity: 0.123408	Sterimol/B1: 2.31397	Sterimol/B2: 2.33181	Sterimol/B3: 5.92563
Sterimol/B4: 9.7074	Sterimol/L: 15.2342

Surface and Volume Properties
Accessible surface: 611.174	Positive charged surface: 339.626	Negative charged surface: 271.548	Volume: 315.25
Hydrophobic surface: 455.289	Hydrophilic surface: 155.885

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00283108
ASINEX-ZINC03000052