MMsINC Database Search


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MMsINC code: MMs01546461

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)NCc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C19H18N2O4S/c1-12(18(22)20-10-13-3-6-15(24-2)7-4-13)25-19(23)14-5-8-16-17(9-14)26-11-21-16/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1585 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.76978	SlogP: 3.433	Reactive groups: 0

Topological Properties
Globularity: 0.0411789	Sterimol/B1: 2.18043	Sterimol/B2: 3.1989	Sterimol/B3: 4.90024
Sterimol/B4: 5.62922	Sterimol/L: 22.4338

Surface and Volume Properties
Accessible surface: 649.561	Positive charged surface: 397.374	Negative charged surface: 252.188	Volume: 337.875
Hydrophobic surface: 485.092	Hydrophilic surface: 164.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.