MMsINC Database Search


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MMsINC code: MMs02994542

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OC)=O)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C20H24N2O5S/c1-13-10-14(2)12-16(11-13)22(28(5,25)26)15(3)19(23)21-18-9-7-6-8-17(18)20(24)27-4/h6-12,15H,1-5H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.907 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.95165	SlogP: 2.88324	Reactive groups: 0

Topological Properties
Globularity: 0.139167	Sterimol/B1: 2.81927	Sterimol/B2: 2.97086	Sterimol/B3: 6.50905
Sterimol/B4: 8.83341	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 659.812	Positive charged surface: 412.079	Negative charged surface: 247.733	Volume: 372.375
Hydrophobic surface: 546.374	Hydrophilic surface: 113.438

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.