MMsINC Database Search


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MMsINC code: MMs00467259

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S1C2N(C(C(=O)NC(C)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C18H24N2O4S/c1-9(2)19-15(21)14-18(3,4)25-17-10-7-8-11(23-5)13(24-6)12(10)16(22)20(14)17/h7-9,14,17H,1-6H3,(H,19,21)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.363 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.15104	SlogP: 2.6723	Reactive groups: 0

Topological Properties
Globularity: 0.058461	Sterimol/B1: 2.42165	Sterimol/B2: 3.10502	Sterimol/B3: 4.54482
Sterimol/B4: 8.1165	Sterimol/L: 16.9424

Surface and Volume Properties
Accessible surface: 599.354	Positive charged surface: 424.43	Negative charged surface: 174.924	Volume: 346
Hydrophobic surface: 439.678	Hydrophilic surface: 159.676

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

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.