MMsINC Database Search


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MMsINC code: MMs01174573

Type: Neutral
Formula: C₁₉H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)CCCC)C1CCC)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O2S/c1-4-6-8-17(22)21-16(13-24-18(21)7-5-2)19(23)20-15-11-9-14(3)10-12-15/h9-12,16,18H,4-8,13H2,1-3H3,(H,20,23)/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.387 kcal/mol

Physical Properties
Molecular Weight: 348.511 g/mol	logS: -5.43269	SlogP: 4.19392	Reactive groups: 0

Topological Properties
Globularity: 0.0633047	Sterimol/B1: 2.16399	Sterimol/B2: 3.50208	Sterimol/B3: 3.86379
Sterimol/B4: 10.6471	Sterimol/L: 17.8526

Surface and Volume Properties
Accessible surface: 650.605	Positive charged surface: 441.169	Negative charged surface: 209.436	Volume: 353
Hydrophobic surface: 528.805	Hydrophilic surface: 121.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.