MMsINC Database Search


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MMsINC code: MMs00985431

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C18H24N2O4S/c1-5-12(2)19-17(21)11-25(22)10-16-13(3)24-18(20-16)14-7-6-8-15(9-14)23-4/h6-9,12H,5,10-11H2,1-4H3,(H,19,21)/t12-,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7226 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.66473	SlogP: 3.08842	Reactive groups: 0

Topological Properties
Globularity: 0.0282136	Sterimol/B1: 2.58932	Sterimol/B2: 4.24634	Sterimol/B3: 4.62808
Sterimol/B4: 5.58098	Sterimol/L: 21.4736

Surface and Volume Properties
Accessible surface: 674.805	Positive charged surface: 464.823	Negative charged surface: 209.982	Volume: 348.75
Hydrophobic surface: 529.081	Hydrophilic surface: 145.724

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.