MMsINC Database Search


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MMsINC code: MMs00219080

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(CC(=O)c1ccc(cc1)C)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H18N2O4S/c1-12-4-6-13(7-5-12)15(22)11-26-19-21-20-18(25-19)14-8-9-16(23-2)17(10-14)24-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0992 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -7.64898	SlogP: 4.03722	Reactive groups: 0

Topological Properties
Globularity: 0.00411186	Sterimol/B1: 2.37717	Sterimol/B2: 2.51216	Sterimol/B3: 4.41614
Sterimol/B4: 6.01823	Sterimol/L: 22.0988

Surface and Volume Properties
Accessible surface: 657.623	Positive charged surface: 404.97	Negative charged surface: 252.653	Volume: 343.5
Hydrophobic surface: 501.798	Hydrophilic surface: 155.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.