MMsINC Database Search


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MMsINC code: MMs00649429

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.965 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.23139	SlogP: 3.0332	Reactive groups: 0

Topological Properties
Globularity: 0.0205352	Sterimol/B1: 2.36765	Sterimol/B2: 2.84733	Sterimol/B3: 3.99562
Sterimol/B4: 6.39565	Sterimol/L: 18.3969

Surface and Volume Properties
Accessible surface: 612.145	Positive charged surface: 391.78	Negative charged surface: 220.365	Volume: 327.875
Hydrophobic surface: 446.542	Hydrophilic surface: 165.603

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