MMsINC Database Search


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MMsINC code: MMs02067906

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC2CC(CC(C2)C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O4S/c1-12-8-13(10-18(2,3)9-12)19-16(21)11-20-17(22)14-6-4-5-7-15(14)25(20,23)24/h4-7,12-13H,8-11H2,1-3H3,(H,19,21)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1455 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -5.01584	SlogP: 2.1621	Reactive groups: 0

Topological Properties
Globularity: 0.069103	Sterimol/B1: 2.67256	Sterimol/B2: 3.53773	Sterimol/B3: 4.44659
Sterimol/B4: 6.28076	Sterimol/L: 16.9369

Surface and Volume Properties
Accessible surface: 580.632	Positive charged surface: 345.565	Negative charged surface: 235.067	Volume: 332.375
Hydrophobic surface: 404.869	Hydrophilic surface: 175.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.