MMsINC Database Search


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MMsINC code: MMs01621783

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H21N3O4S/c1-13-5-4-6-16(11-13)20-18(23)12-21(3)26(24,25)17-9-7-15(8-10-17)19-14(2)22/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.456 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -3.97824	SlogP: 2.21262	Reactive groups: 0

Topological Properties
Globularity: 0.123981	Sterimol/B1: 3.01965	Sterimol/B2: 3.33484	Sterimol/B3: 5.09835
Sterimol/B4: 9.65718	Sterimol/L: 14.8253

Surface and Volume Properties
Accessible surface: 622.709	Positive charged surface: 390.074	Negative charged surface: 232.635	Volume: 344.5
Hydrophobic surface: 482.958	Hydrophilic surface: 139.751

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.