MMsINC Database Search


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MMsINC code: MMs02962908

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC(=O)NC(CC)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O4S/c1-4-14(3)19-18(21)12-16(17-6-5-11-24-17)20-25(22,23)15-9-7-13(2)8-10-15/h5-11,14,16,20H,4,12H2,1-3H3,(H,19,21)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8107 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.12693	SlogP: 3.00792	Reactive groups: 0

Topological Properties
Globularity: 0.0802507	Sterimol/B1: 2.58846	Sterimol/B2: 3.90532	Sterimol/B3: 5.60475
Sterimol/B4: 6.36075	Sterimol/L: 17.1571

Surface and Volume Properties
Accessible surface: 617.495	Positive charged surface: 383.201	Negative charged surface: 234.294	Volume: 346.5
Hydrophobic surface: 474.766	Hydrophilic surface: 142.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.