MMsINC Database Search


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MMsINC code: MMs00805945

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(CCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H24N2O2S/c24-20(13-16-26-17-9-3-1-4-10-17)22-19-12-6-5-11-18(19)21(25)23-14-7-2-8-15-23/h1,3-6,9-12H,2,7-8,13-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9925 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.07892	SlogP: 4.4336	Reactive groups: 0

Topological Properties
Globularity: 0.0320434	Sterimol/B1: 3.76692	Sterimol/B2: 3.8256	Sterimol/B3: 4.98038
Sterimol/B4: 6.21966	Sterimol/L: 19.2963

Surface and Volume Properties
Accessible surface: 651.276	Positive charged surface: 407.485	Negative charged surface: 243.791	Volume: 362.125
Hydrophobic surface: 561.944	Hydrophilic surface: 89.332

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.