MMsINC Database Search


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MMsINC code: MMs01581028

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)Nc1ccc(OC)nc1)c1ccc(cc1)C

InChI:

InChI=1/C19H25N3O4S/c1-13(2)11-17(19(23)21-15-7-10-18(26-4)20-12-15)22-27(24,25)16-8-5-14(3)6-9-16/h5-10,12-13,17,22H,11H2,1-4H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3569 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -4.35613	SlogP: 2.73032	Reactive groups: 0

Topological Properties
Globularity: 0.105949	Sterimol/B1: 2.50964	Sterimol/B2: 2.63682	Sterimol/B3: 6.74292
Sterimol/B4: 7.76085	Sterimol/L: 19.0405

Surface and Volume Properties
Accessible surface: 650.549	Positive charged surface: 435.645	Negative charged surface: 214.904	Volume: 369
Hydrophobic surface: 493.029	Hydrophilic surface: 157.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.