MMsINC Database Search


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MMsINC code: MMs01661623

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C19H23N3O4S/c1-21(2)27(24,25)16-9-7-15(8-10-16)19(23)20-17-5-3-4-6-18(17)22-11-13-26-14-12-22/h3-10H,11-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.608 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.48732	SlogP: 2.0258	Reactive groups: 0

Topological Properties
Globularity: 0.0667526	Sterimol/B1: 3.33146	Sterimol/B2: 3.51617	Sterimol/B3: 4.24511
Sterimol/B4: 7.75383	Sterimol/L: 16.8174

Surface and Volume Properties
Accessible surface: 631.866	Positive charged surface: 433.973	Negative charged surface: 197.892	Volume: 358.875
Hydrophobic surface: 521.147	Hydrophilic surface: 110.719

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.