MMsINC Database Search


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MMsINC code: MMs02075176

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1CC)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C18H24N2O3S/c1-2-15-5-3-4-9-20(15)24(22,23)16-11-13-6-7-17(21)19-10-8-14(12-16)18(13)19/h11-12,15H,2-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6264 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -2.92733	SlogP: 2.47504	Reactive groups: 0

Topological Properties
Globularity: 0.0760472	Sterimol/B1: 2.3873	Sterimol/B2: 3.06487	Sterimol/B3: 4.56395
Sterimol/B4: 7.63682	Sterimol/L: 15.172

Surface and Volume Properties
Accessible surface: 557.378	Positive charged surface: 387.064	Negative charged surface: 170.314	Volume: 321.25
Hydrophobic surface: 448.122	Hydrophilic surface: 109.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.