MMsINC Database Search


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MMsINC code: MMs02980277

Type: Neutral
Formula: C₁₈H₃₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H30N2O3S/c1-13(2)11-20(12-14(3)4)24(22,23)17-9-7-16(8-10-17)19-18(21)15(5)6/h7-10,13-15H,11-12H2,1-6H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6256 kcal/mol

Physical Properties
Molecular Weight: 354.515 g/mol	logS: -3.37293	SlogP: 3.5838	Reactive groups: 0

Topological Properties
Globularity: 0.0996894	Sterimol/B1: 2.12307	Sterimol/B2: 3.8714	Sterimol/B3: 4.84485
Sterimol/B4: 8.36315	Sterimol/L: 16.806

Surface and Volume Properties
Accessible surface: 624.045	Positive charged surface: 410.029	Negative charged surface: 214.016	Volume: 355.625
Hydrophobic surface: 436.129	Hydrophilic surface: 187.916

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.