MMsINC Database Search


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MMsINC code: MMs02764923

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NC(C)C)cc1

InChI:

InChI=1/C18H28N2O4S/c1-13(2)19-18(21)12-24-17-10-9-16(11-14(17)3)25(22,23)20-15-7-5-4-6-8-15/h9-11,13,15,20H,4-8,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5283 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.73184	SlogP: 2.50942	Reactive groups: 0

Topological Properties
Globularity: 0.0712047	Sterimol/B1: 2.30012	Sterimol/B2: 2.75969	Sterimol/B3: 5.54971
Sterimol/B4: 8.91941	Sterimol/L: 17.749

Surface and Volume Properties
Accessible surface: 657.489	Positive charged surface: 445.052	Negative charged surface: 212.436	Volume: 354.25
Hydrophobic surface: 493.432	Hydrophilic surface: 164.057

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.