MMsINC Database Search


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MMsINC code: MMs01138328

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7658 kcal/mol

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

Topological Properties
Globularity: 0.0417586	Sterimol/B1: 3.07614	Sterimol/B2: 3.46766	Sterimol/B3: 4.68752
Sterimol/B4: 5.47302	Sterimol/L: 16.4541

Surface and Volume Properties
Accessible surface: 555.429	Positive charged surface: 346.555	Negative charged surface: 208.875	Volume: 299.5
Hydrophobic surface: 391.379	Hydrophilic surface: 164.05

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.