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MMsINC code: MMs00674413

Type: Ionized
Formula: C₁₈H₁₇N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C18H18N2O4S/c1-3-24-14-6-4-5-12(9-14)16(21)20-18(25)19-15-10-13(17(22)23)8-7-11(15)2/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1043 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -5.58627	SlogP: 1.88402	Reactive groups: 0

Topological Properties
Globularity: 0.0376609	Sterimol/B1: 2.4887	Sterimol/B2: 4.26126	Sterimol/B3: 5.62644
Sterimol/B4: 6.21983	Sterimol/L: 18.9097

Surface and Volume Properties
Accessible surface: 629.45	Positive charged surface: 329.105	Negative charged surface: 300.345	Volume: 329.125
Hydrophobic surface: 403.499	Hydrophilic surface: 225.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00674412
CHEMBRIDGE-ZINC01156524