MMsINC Database Search


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MMsINC code: MMs00441102

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CC(=O)Nc2c1cccc2)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H19N3O5S/c1-13(23)14-6-5-7-15(10-14)22(28(2,26)27)12-19(25)21-11-18(24)20-16-8-3-4-9-17(16)21/h3-10H,11-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.375 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -3.85208	SlogP: 1.6405	Reactive groups: 0

Topological Properties
Globularity: 0.161789	Sterimol/B1: 2.62826	Sterimol/B2: 2.94654	Sterimol/B3: 6.39024
Sterimol/B4: 8.18702	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 632.919	Positive charged surface: 349.499	Negative charged surface: 283.42	Volume: 353.375
Hydrophobic surface: 442.687	Hydrophilic surface: 190.232

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.