MMsINC Database Search


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MMsINC code: MMs03356198

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)Cc2c3c(ccc2)cccc3)C)CC1

InChI:

InChI=1/C19H21NO5S/c1-20(16-9-10-26(23,24)13-16)18(21)12-25-19(22)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7445 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.23432	SlogP: 1.57097	Reactive groups: 1

Topological Properties
Globularity: 0.0448851	Sterimol/B1: 1.969	Sterimol/B2: 4.85398	Sterimol/B3: 4.86938
Sterimol/B4: 5.27636	Sterimol/L: 18.4289

Surface and Volume Properties
Accessible surface: 632.706	Positive charged surface: 362.366	Negative charged surface: 261.558	Volume: 340.5
Hydrophobic surface: 493.349	Hydrophilic surface: 139.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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.