MMsINC Database Search


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MMsINC code: MMs01138329

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CCC(=O)NC(C(C)C)C

InChI:

InChI=1/C16H22N2O2S/c1-11(2)12(3)17-15(19)8-9-18-13-6-4-5-7-14(13)21-10-16(18)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.277 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -3.76367	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0606769	Sterimol/B1: 3.28627	Sterimol/B2: 3.99392	Sterimol/B3: 4.13296
Sterimol/B4: 6.12648	Sterimol/L: 16.0655

Surface and Volume Properties
Accessible surface: 552.958	Positive charged surface: 344.538	Negative charged surface: 208.42	Volume: 300.125
Hydrophobic surface: 388.685	Hydrophilic surface: 164.273

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