MMsINC Database Search


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MMsINC code: MMs00962416

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)CC)c1cccnc1

InChI:

InChI=1/C19H23N3O3S/c1-2-15-5-7-17(8-6-15)21-19(23)16-9-12-22(13-10-16)26(24,25)18-4-3-11-20-14-18/h3-8,11,14,16H,2,9-10,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5748 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.33473	SlogP: 2.68337	Reactive groups: 0

Topological Properties
Globularity: 0.0399761	Sterimol/B1: 3.17073	Sterimol/B2: 3.4322	Sterimol/B3: 4.4716
Sterimol/B4: 4.59779	Sterimol/L: 21.0663

Surface and Volume Properties
Accessible surface: 640.345	Positive charged surface: 421.888	Negative charged surface: 218.457	Volume: 347.625
Hydrophobic surface: 512.635	Hydrophilic surface: 127.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.