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MMsINC code: MMs02121920

Type: Ionized
Formula: C₁₇H₁₈NO₃S-

SMILES:

s1cccc1C(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19NO3S/c1-11(2)12-5-7-13(8-6-12)14(10-16(19)20)18-17(21)15-4-3-9-22-15/h3-9,11,14H,10H2,1-2H3,(H,18,21)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0605 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.74815	SlogP: 2.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0859585	Sterimol/B1: 2.87126	Sterimol/B2: 3.17858	Sterimol/B3: 4.19083
Sterimol/B4: 8.59205	Sterimol/L: 16.1938

Surface and Volume Properties
Accessible surface: 574.586	Positive charged surface: 294.101	Negative charged surface: 280.484	Volume: 304.125
Hydrophobic surface: 416.351	Hydrophilic surface: 158.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02121919
KEYORGANICS-ZINC04089469