MMsINC Database Search


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MMsINC code: MMs01561577

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)N(CC(=O)NCCC)C

InChI:

InChI=1/C19H23N3O4S/c1-3-13-20-18(23)14-22(2)19(24)15-9-11-17(12-10-15)27(25,26)21-16-7-5-4-6-8-16/h4-12,21H,3,13-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0945 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.78841	SlogP: 2.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0485156	Sterimol/B1: 4.0046	Sterimol/B2: 4.07043	Sterimol/B3: 4.95442
Sterimol/B4: 5.50379	Sterimol/L: 19.5924

Surface and Volume Properties
Accessible surface: 663.91	Positive charged surface: 415.238	Negative charged surface: 248.672	Volume: 359.25
Hydrophobic surface: 482.314	Hydrophilic surface: 181.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.