MMsINC Database Search


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MMsINC code: MMs01630766

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-14(2)16-5-7-18(8-6-16)22-20(25)13-23(4)28(26,27)19-11-9-17(10-12-19)21-15(3)24/h5-12,14H,13H2,1-4H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2546 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.00868	SlogP: 3.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0971618	Sterimol/B1: 3.45686	Sterimol/B2: 4.16483	Sterimol/B3: 5.61308
Sterimol/B4: 8.246	Sterimol/L: 15.3222

Surface and Volume Properties
Accessible surface: 677.679	Positive charged surface: 436.709	Negative charged surface: 240.97	Volume: 378
Hydrophobic surface: 499.007	Hydrophilic surface: 178.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.