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MMsINC code: MMs00674943

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.634 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.32582	SlogP: 3.21872	Reactive groups: 0

Topological Properties
Globularity: 0.0233099	Sterimol/B1: 2.45221	Sterimol/B2: 4.0522	Sterimol/B3: 4.53362
Sterimol/B4: 5.31545	Sterimol/L: 19.5445

Surface and Volume Properties
Accessible surface: 621.575	Positive charged surface: 358.365	Negative charged surface: 263.21	Volume: 325.625
Hydrophobic surface: 398.365	Hydrophilic surface: 223.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00674944
CHEMBRIDGE-ZINC01158152