MMsINC Database Search


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MMsINC code: MMs00406195

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

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

InChI:

InChI=1/C18H19N3O5S/c1-26-14-7-5-6-13(10-14)21(27(2,24)25)12-18(23)20-11-17(22)19-15-8-3-4-9-16(15)20/h3-10H,11-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.68 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -3.59019	SlogP: 1.4465	Reactive groups: 0

Topological Properties
Globularity: 0.153273	Sterimol/B1: 2.42116	Sterimol/B2: 3.00961	Sterimol/B3: 6.45031
Sterimol/B4: 7.97043	Sterimol/L: 15.9062

Surface and Volume Properties
Accessible surface: 612.104	Positive charged surface: 368.693	Negative charged surface: 243.411	Volume: 338.875
Hydrophobic surface: 456.988	Hydrophilic surface: 155.116

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.