MMsINC Database Search


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MMsINC code: MMs01594468

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)N(Cc1ccccc1OC)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3047 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.33658	SlogP: 3.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0459452	Sterimol/B1: 2.30899	Sterimol/B2: 3.58379	Sterimol/B3: 3.70105
Sterimol/B4: 8.0344	Sterimol/L: 19.0009

Surface and Volume Properties
Accessible surface: 618.958	Positive charged surface: 405.978	Negative charged surface: 212.979	Volume: 340.375
Hydrophobic surface: 499.911	Hydrophilic surface: 119.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.