MMsINC Database Search


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MMsINC code: MMs02868369

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCCO)cc1

InChI:

InChI=1/C18H22N2O5S/c1-14(15-5-3-2-4-6-15)20-26(23,24)17-9-7-16(8-10-17)25-13-18(22)19-11-12-21/h2-10,14,20-21H,11-13H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9055 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.33838	SlogP: 1.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0391391	Sterimol/B1: 2.46571	Sterimol/B2: 4.33921	Sterimol/B3: 5.24527
Sterimol/B4: 5.93816	Sterimol/L: 20.3529

Surface and Volume Properties
Accessible surface: 651.809	Positive charged surface: 392.856	Negative charged surface: 258.953	Volume: 347.375
Hydrophobic surface: 452.629	Hydrophilic surface: 199.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.