MMsINC Database Search


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MMsINC code: MMs01137324

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

s1cccc1C(=O)Nc1cc(C(=O)NCCOC)c(N2CCCCC2)cc1

InChI:

InChI=1/C20H25N3O3S/c1-26-12-9-21-19(24)16-14-15(22-20(25)18-6-5-13-27-18)7-8-17(16)23-10-3-2-4-11-23/h5-8,13-14H,2-4,9-12H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.678 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.13187	SlogP: 3.3669	Reactive groups: 0

Topological Properties
Globularity: 0.057677	Sterimol/B1: 2.39394	Sterimol/B2: 2.98347	Sterimol/B3: 4.18707
Sterimol/B4: 11.3444	Sterimol/L: 17.7477

Surface and Volume Properties
Accessible surface: 684.219	Positive charged surface: 474.753	Negative charged surface: 209.466	Volume: 371.25
Hydrophobic surface: 601.802	Hydrophilic surface: 82.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.