MMsINC Database Search


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MMsINC code: MMs03707866

Type: Neutral
Formula: C₁₈H₂₁N₂O₄S+

SMILES:

S(=O)(=O)(\N=C/C([n+]1ccc(cc1)C)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H21N2O4S/c1-4-24-18(21)17(20-11-9-15(3)10-12-20)13-19-25(22,23)16-7-5-14(2)6-8-16/h5-13,17H,4H2,1-3H3/q+1/b19-13-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5633 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -3.85385	SlogP: 2.25034	Reactive groups: 0

Topological Properties
Globularity: 0.0571975	Sterimol/B1: 2.41533	Sterimol/B2: 2.4687	Sterimol/B3: 4.99407
Sterimol/B4: 10.0444	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 636.791	Positive charged surface: 389.271	Negative charged surface: 247.519	Volume: 336
Hydrophobic surface: 511.342	Hydrophilic surface: 125.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.