MMsINC Database Search


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MMsINC code: MMs02260960

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1c([nH]c(C)c1C(=O)C)-c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C19H19N3O3S/c1-12-17(13(2)23)19(18(21-12)14-6-4-3-5-7-14)22-26(24,25)16-10-8-15(20)9-11-16/h3-11,21-22H,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5959 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.23166	SlogP: 3.57572	Reactive groups: 0

Topological Properties
Globularity: 0.377315	Sterimol/B1: 2.4809	Sterimol/B2: 5.50697	Sterimol/B3: 6.04777
Sterimol/B4: 7.85749	Sterimol/L: 12.5167

Surface and Volume Properties
Accessible surface: 580.027	Positive charged surface: 341.406	Negative charged surface: 238.621	Volume: 336.625
Hydrophobic surface: 422.205	Hydrophilic surface: 157.822

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