MMsINC Database Search


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MMsINC code: MMs01067434

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S1(=O)(=O)N(CCN1CC(=O)Nc1cc(C)c(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C20H25N3O3S/c1-15-4-7-18(8-5-15)13-22-10-11-23(27(22,25)26)14-20(24)21-19-9-6-16(2)17(3)12-19/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5206 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.58238	SlogP: 2.87936	Reactive groups: 0

Topological Properties
Globularity: 0.0445835	Sterimol/B1: 2.30074	Sterimol/B2: 3.57075	Sterimol/B3: 4.16545
Sterimol/B4: 6.62144	Sterimol/L: 20.5137

Surface and Volume Properties
Accessible surface: 670.789	Positive charged surface: 432.957	Negative charged surface: 237.832	Volume: 366.75
Hydrophobic surface: 569.466	Hydrophilic surface: 101.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.