MMsINC Database Search


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MMsINC code: MMs02124045

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(=O)N1c2c(CCc3c1cccc3)cccc2)N1CCOCC1

InChI:

InChI=1/C19H21N3O4S/c23-19(20-27(24,25)21-11-13-26-14-12-21)22-17-7-3-1-5-15(17)9-10-16-6-2-4-8-18(16)22/h1-8H,9-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3277 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.6524	SlogP: 2.20984	Reactive groups: 0

Topological Properties
Globularity: 0.206731	Sterimol/B1: 2.47169	Sterimol/B2: 4.12169	Sterimol/B3: 4.52643
Sterimol/B4: 9.7516	Sterimol/L: 12.8097

Surface and Volume Properties
Accessible surface: 593.382	Positive charged surface: 376.4	Negative charged surface: 216.982	Volume: 343
Hydrophobic surface: 510.491	Hydrophilic surface: 82.891

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.