MMsINC Database Search


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MMsINC code: MMs01344690

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H21N3O4S/c1-3-21(4-2)26(24,25)14-11-9-13(10-12-14)18(23)20-16-8-6-5-7-15(16)17(19)22/h5-12H,3-4H2,1-2H3,(H2,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9442 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.17497	SlogP: 2.0683	Reactive groups: 0

Topological Properties
Globularity: 0.041768	Sterimol/B1: 2.81854	Sterimol/B2: 3.00127	Sterimol/B3: 4.92583
Sterimol/B4: 6.71624	Sterimol/L: 17.9569

Surface and Volume Properties
Accessible surface: 602.86	Positive charged surface: 353.014	Negative charged surface: 249.846	Volume: 342.375
Hydrophobic surface: 386.931	Hydrophilic surface: 215.929

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.