MMsINC Database Search


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MMsINC code: MMs00194478

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C19H17N3O3S/c1-22(26(24,25)18-7-3-2-4-8-18)17-11-9-15(10-12-17)19(23)21-16-6-5-13-20-14-16/h2-14H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.378 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.83415	SlogP: 3.159	Reactive groups: 0

Topological Properties
Globularity: 0.031135	Sterimol/B1: 2.27385	Sterimol/B2: 2.40343	Sterimol/B3: 4.70652
Sterimol/B4: 8.05221	Sterimol/L: 18.1868

Surface and Volume Properties
Accessible surface: 592.704	Positive charged surface: 348.653	Negative charged surface: 244.051	Volume: 330
Hydrophobic surface: 484.5	Hydrophilic surface: 108.204

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.