MMsINC Database Search


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MMsINC code: MMs02695111

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S=C(Nc1ccccc1C(OC)=O)NC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H18N2O3S/c1-11-8-12(2)10-13(9-11)16(21)20-18(24)19-15-7-5-4-6-14(15)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.638 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -6.14793	SlogP: 3.21684	Reactive groups: 0

Topological Properties
Globularity: 0.0449959	Sterimol/B1: 2.54644	Sterimol/B2: 2.86	Sterimol/B3: 4.96106
Sterimol/B4: 7.83359	Sterimol/L: 16.8852

Surface and Volume Properties
Accessible surface: 598.451	Positive charged surface: 367.292	Negative charged surface: 231.159	Volume: 320.75
Hydrophobic surface: 472.473	Hydrophilic surface: 125.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.