MMsINC Database Search


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MMsINC code: MMs01079503

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C20H25N3O2S/c1-2-3-6-19(24)21-16-7-9-17(10-8-16)22-11-13-23(14-12-22)20(25)18-5-4-15-26-18/h4-5,7-10,15H,2-3,6,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.18 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -4.54394	SlogP: 3.8392	Reactive groups: 0

Topological Properties
Globularity: 0.033391	Sterimol/B1: 3.03514	Sterimol/B2: 4.08426	Sterimol/B3: 4.29943
Sterimol/B4: 5.48833	Sterimol/L: 21.5506

Surface and Volume Properties
Accessible surface: 658.724	Positive charged surface: 430.922	Negative charged surface: 227.802	Volume: 358.875
Hydrophobic surface: 547.308	Hydrophilic surface: 111.416

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.