MMsINC Database Search


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MMsINC code: MMs02522960

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1)N(C)C

InChI:

InChI=1/C19H23N3O5S/c1-4-27-19(24)16-12-8-9-13-17(16)20-18(23)14-22(28(25,26)21(2)3)15-10-6-5-7-11-15/h5-13H,4,14H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.105 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -3.77668	SlogP: 2.1148	Reactive groups: 0

Topological Properties
Globularity: 0.168827	Sterimol/B1: 3.4156	Sterimol/B2: 3.90427	Sterimol/B3: 6.55567
Sterimol/B4: 7.95738	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 667.834	Positive charged surface: 449.733	Negative charged surface: 218.101	Volume: 372.375
Hydrophobic surface: 547.757	Hydrophilic surface: 120.077

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.