MMsINC Database Search


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MMsINC code: MMs00959075

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCc1ccc(cc1)C)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O2S/c1-16-7-9-17(10-8-16)13-14-23-28(26,27)19-11-12-20-21(15-19)25-22(24-20)18-5-3-2-4-6-18/h2-12,15,23H,13-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9979 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -6.63151	SlogP: 4.05929	Reactive groups: 0

Topological Properties
Globularity: 0.0671716	Sterimol/B1: 2.02871	Sterimol/B2: 3.49517	Sterimol/B3: 4.49455
Sterimol/B4: 11.146	Sterimol/L: 16.8726

Surface and Volume Properties
Accessible surface: 679.584	Positive charged surface: 373.671	Negative charged surface: 305.914	Volume: 370.625
Hydrophobic surface: 561.822	Hydrophilic surface: 117.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.