MMsINC Database Search


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MMsINC code: MMs01201881

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C19H20N2O4S/c1-4-26(23,24)15-9-10-17-16(11-15)21-19(25-17)13-5-7-14(8-6-13)20-18(22)12(2)3/h5-12H,4H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1221 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.78144	SlogP: 3.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0200448	Sterimol/B1: 2.75771	Sterimol/B2: 3.03562	Sterimol/B3: 4.21406
Sterimol/B4: 5.80062	Sterimol/L: 21.5358

Surface and Volume Properties
Accessible surface: 638.326	Positive charged surface: 377.911	Negative charged surface: 260.416	Volume: 340.625
Hydrophobic surface: 446.92	Hydrophilic surface: 191.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.