MMsINC Database Search


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MMsINC code: MMs00174798

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C22H21N3O2S/c26-21(17-5-2-1-3-6-17)23-18-8-10-19(11-9-18)24-12-14-25(15-13-24)22(27)20-7-4-16-28-20/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)=184.896 kcal/mol

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

Topological Properties
Globularity: 0.0449511	Sterimol/B1: 3.40791	Sterimol/B2: 4.32784	Sterimol/B3: 4.52482
Sterimol/B4: 4.81351	Sterimol/L: 20.9681

Surface and Volume Properties
Accessible surface: 659.067	Positive charged surface: 371.732	Negative charged surface: 287.335	Volume: 370
Hydrophobic surface: 575.791	Hydrophilic surface: 83.276

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.