MMsINC Database Search


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MMsINC code: MMs02695110

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)NC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H18N2O2S/c1-11-7-12(2)9-15(8-11)17(22)20-18(23)19-16-6-4-5-14(10-16)13(3)21/h4-10H,1-3H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -6.07847	SlogP: 3.63284	Reactive groups: 0

Topological Properties
Globularity: 0.024472	Sterimol/B1: 2.27981	Sterimol/B2: 2.57495	Sterimol/B3: 4.08681
Sterimol/B4: 7.18214	Sterimol/L: 17.3977

Surface and Volume Properties
Accessible surface: 588.804	Positive charged surface: 324.464	Negative charged surface: 264.34	Volume: 311.375
Hydrophobic surface: 443.273	Hydrophilic surface: 145.531

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.