MMsINC Database Search


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MMsINC code: MMs00144117

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCOCC2)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19N3O3S/c23-26(24,18-5-1-3-15-4-2-10-20-19(15)18)21-16-6-8-17(9-7-16)22-11-13-25-14-12-22/h1-10,21H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.806 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.85415	SlogP: 2.8722	Reactive groups: 0

Topological Properties
Globularity: 0.160714	Sterimol/B1: 2.38366	Sterimol/B2: 3.16225	Sterimol/B3: 6.2248
Sterimol/B4: 6.69817	Sterimol/L: 15.2481

Surface and Volume Properties
Accessible surface: 583.551	Positive charged surface: 383.238	Negative charged surface: 195.99	Volume: 331.75
Hydrophobic surface: 476.497	Hydrophilic surface: 107.054

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.