MMsINC Database Search


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MMsINC code: MMs00917100

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C18H26N2O3S/c1-14-11-15(2)13-20(12-14)24(22,23)17-7-5-16(6-8-17)18(21)19-9-3-4-10-19/h5-8,14-15H,3-4,9-13H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.978 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.04865	SlogP: 2.5892	Reactive groups: 0

Topological Properties
Globularity: 0.130601	Sterimol/B1: 2.30592	Sterimol/B2: 4.44403	Sterimol/B3: 5.59251
Sterimol/B4: 6.68746	Sterimol/L: 14.4401

Surface and Volume Properties
Accessible surface: 569.074	Positive charged surface: 395.572	Negative charged surface: 173.502	Volume: 335.75
Hydrophobic surface: 443.698	Hydrophilic surface: 125.376

Pharmacophoric Properties
Hydrogen bond donors: 0	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.