MMsINC Database Search


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MMsINC code: MMs01595814

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C20H19N3O4S/c1-23(17-6-4-3-5-7-17)28(25,26)18-11-8-15(9-12-18)20(24)22-16-10-13-19(27-2)21-14-16/h3-14H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.557 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.19579	SlogP: 3.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0669179	Sterimol/B1: 2.38158	Sterimol/B2: 3.19416	Sterimol/B3: 4.96409
Sterimol/B4: 7.2307	Sterimol/L: 20.0513

Surface and Volume Properties
Accessible surface: 638.398	Positive charged surface: 400.102	Negative charged surface: 238.297	Volume: 355.75
Hydrophobic surface: 521.797	Hydrophilic surface: 116.601

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.