MMsINC Database Search


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MMsINC code: MMs01078196

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C20H25N3O2S/c1-15(2)14-19(24)21-16-5-7-17(8-6-16)22-9-11-23(12-10-22)20(25)18-4-3-13-26-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.495 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -4.54394	SlogP: 3.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0414854	Sterimol/B1: 2.23758	Sterimol/B2: 4.43033	Sterimol/B3: 4.82002
Sterimol/B4: 5.09676	Sterimol/L: 20.2811

Surface and Volume Properties
Accessible surface: 654.471	Positive charged surface: 421.701	Negative charged surface: 232.77	Volume: 360.125
Hydrophobic surface: 533.15	Hydrophilic surface: 121.321

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.