MMsINC Database Search


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MMsINC code: MMs00873797

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S1C(Nc2ccc(cc2)C)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C19H18N2O4S/c1-12-6-8-15(9-7-12)20-16-17(22)21(19(24)26-16)11-13-4-3-5-14(10-13)18(23)25-2/h3-10,16,20H,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8051 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.33619	SlogP: 3.68162	Reactive groups: 0

Topological Properties
Globularity: 0.0563517	Sterimol/B1: 3.66765	Sterimol/B2: 3.72321	Sterimol/B3: 4.65661
Sterimol/B4: 7.57667	Sterimol/L: 16.1206

Surface and Volume Properties
Accessible surface: 630.2	Positive charged surface: 360.655	Negative charged surface: 269.545	Volume: 338.875
Hydrophobic surface: 459.138	Hydrophilic surface: 171.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.