MMsINC Database Search


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MMsINC code: MMs01479570

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C16H20N2O2S/c1-21-13-7-5-12(6-8-13)11-18-14(19)16(17-15(18)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3161 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.29493	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.101303	Sterimol/B1: 2.18963	Sterimol/B2: 3.84927	Sterimol/B3: 3.85837
Sterimol/B4: 6.67806	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 529.001	Positive charged surface: 328.158	Negative charged surface: 200.843	Volume: 289.875
Hydrophobic surface: 403.988	Hydrophilic surface: 125.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.