MMsINC Database Search


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MMsINC code: MMs01636247

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S₂

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1ncc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H23N3O4S2/c1-14-5-7-17(26-2)16(11-14)21-18(23)13-27-19-8-6-15(12-20-19)28(24,25)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0758 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -4.44607	SlogP: 2.91392	Reactive groups: 0

Topological Properties
Globularity: 0.0309619	Sterimol/B1: 2.26326	Sterimol/B2: 3.47292	Sterimol/B3: 5.01436
Sterimol/B4: 8.68142	Sterimol/L: 19.7231

Surface and Volume Properties
Accessible surface: 704.463	Positive charged surface: 475.816	Negative charged surface: 228.647	Volume: 377.875
Hydrophobic surface: 556.362	Hydrophilic surface: 148.101

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.