MMsINC Database Search


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MMsINC code: MMs01631600

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(C)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-14(2)18-7-5-6-8-19(18)22-20(25)13-23(4)28(26,27)17-11-9-16(10-12-17)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)=95.3299 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.69523	SlogP: 3.0276	Reactive groups: 0

Topological Properties
Globularity: 0.132659	Sterimol/B1: 4.00524	Sterimol/B2: 4.82568	Sterimol/B3: 5.10934
Sterimol/B4: 7.25797	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 659.134	Positive charged surface: 420.035	Negative charged surface: 239.098	Volume: 379
Hydrophobic surface: 493.233	Hydrophilic surface: 165.901

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.