MMsINC Database Search


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MMsINC code: MMs01636347

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S₂

SMILES:

S(CC(=O)NCc1cc(OC)ccc1)c1ncc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H23N3O4S2/c1-26-16-6-4-5-15(11-16)12-20-18(23)14-27-19-8-7-17(13-21-19)28(24,25)22-9-2-3-10-22/h4-8,11,13H,2-3,9-10,12,14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8115 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -3.91619	SlogP: 2.5496	Reactive groups: 0

Topological Properties
Globularity: 0.0518399	Sterimol/B1: 2.81148	Sterimol/B2: 2.92437	Sterimol/B3: 6.03634
Sterimol/B4: 6.82495	Sterimol/L: 20.9534

Surface and Volume Properties
Accessible surface: 714.581	Positive charged surface: 476.702	Negative charged surface: 237.879	Volume: 380.5
Hydrophobic surface: 548.36	Hydrophilic surface: 166.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.