MMsINC Database Search


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MMsINC code: MMs01002855

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C19H24N2O4S/c1-5-25-18-11-9-17(10-12-18)21(26(4,23)24)15(3)19(22)20-16-8-6-7-14(2)13-16/h6-13,15H,5H2,1-4H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.497 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.47359	SlogP: 3.18692	Reactive groups: 0

Topological Properties
Globularity: 0.113985	Sterimol/B1: 2.27057	Sterimol/B2: 3.45208	Sterimol/B3: 4.65954
Sterimol/B4: 10.6619	Sterimol/L: 17.0415

Surface and Volume Properties
Accessible surface: 639.973	Positive charged surface: 389.333	Negative charged surface: 250.64	Volume: 357.25
Hydrophobic surface: 514.117	Hydrophilic surface: 125.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.