MMsINC Database Search


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MMsINC code: MMs00102022

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C15H22N2O3S/c1-12(13-6-4-3-5-7-13)16-15(18)14-8-10-17(11-9-14)21(2,19)20/h3-7,12,14H,8-11H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.216 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.05112	SlogP: 1.6309	Reactive groups: 0

Topological Properties
Globularity: 0.0697431	Sterimol/B1: 2.1013	Sterimol/B2: 2.6344	Sterimol/B3: 5.31604
Sterimol/B4: 6.06185	Sterimol/L: 17.1177

Surface and Volume Properties
Accessible surface: 556.254	Positive charged surface: 342.439	Negative charged surface: 213.814	Volume: 292.5
Hydrophobic surface: 444.493	Hydrophilic surface: 111.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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.