MMsINC Database Search


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MMsINC code: MMs01563210

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2cc(N(C)C)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.287 kcal/mol

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

Topological Properties
Globularity: 0.062425	Sterimol/B1: 3.59569	Sterimol/B2: 3.88939	Sterimol/B3: 4.21995
Sterimol/B4: 7.52274	Sterimol/L: 18.2329

Surface and Volume Properties
Accessible surface: 647.495	Positive charged surface: 450.435	Negative charged surface: 197.06	Volume: 357.125
Hydrophobic surface: 546.966	Hydrophilic surface: 100.529

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.