MMsINC Database Search


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MMsINC code: MMs00803200

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H21N3O2S/c26-21(20-11-6-16-28-20)23-19-10-5-4-9-18(19)22(27)25-14-12-24(13-15-25)17-7-2-1-3-8-17/h1-11,16H,12-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.249 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.07227	SlogP: 3.9628	Reactive groups: 0

Topological Properties
Globularity: 0.104279	Sterimol/B1: 2.63866	Sterimol/B2: 5.02337	Sterimol/B3: 5.76844
Sterimol/B4: 8.54906	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 645.382	Positive charged surface: 357.05	Negative charged surface: 288.332	Volume: 367.25
Hydrophobic surface: 580.925	Hydrophilic surface: 64.457

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.