MMsINC Database Search


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MMsINC code: MMs01666055

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S1CCN(c2c1cccc2)CC(=O)N(CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C21H25N3O2S/c1-3-16-8-4-5-9-17(16)22-20(25)14-23(2)21(26)15-24-12-13-27-19-11-7-6-10-18(19)24/h4-11H,3,12-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.729 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -5.22123	SlogP: 3.25817	Reactive groups: 0

Topological Properties
Globularity: 0.0808884	Sterimol/B1: 2.52591	Sterimol/B2: 4.05743	Sterimol/B3: 6.21037
Sterimol/B4: 6.65606	Sterimol/L: 18.5691

Surface and Volume Properties
Accessible surface: 665.128	Positive charged surface: 429.932	Negative charged surface: 235.196	Volume: 373.75
Hydrophobic surface: 548.394	Hydrophilic surface: 116.734

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.