MMsINC Database Search


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MMsINC code: MMs01234205

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)Nc1cc(O)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-12(2)17(18(22)19-14-5-4-6-15(21)11-14)20-25(23,24)16-9-7-13(3)8-10-16/h4-12,17,20-21H,1-3H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.14 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.06201	SlogP: 2.64222	Reactive groups: 0

Topological Properties
Globularity: 0.102357	Sterimol/B1: 3.18178	Sterimol/B2: 3.3733	Sterimol/B3: 4.49938
Sterimol/B4: 6.58964	Sterimol/L: 17.8432

Surface and Volume Properties
Accessible surface: 602.787	Positive charged surface: 337.28	Negative charged surface: 265.507	Volume: 333.75
Hydrophobic surface: 414.164	Hydrophilic surface: 188.623

Pharmacophoric Properties
Hydrogen bond donors: 3	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.