MMsINC Database Search


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MMsINC code: MMs01471773

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)N(C(C)C)CC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O5S/c1-11(2)21(10-17(20)22)19(24)12-7-8-14-16(9-12)27(25,26)15-6-4-3-5-13(15)18(14)23/h3-9,11H,10H2,1-2H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.08 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.74986	SlogP: 1.3997	Reactive groups: 0

Topological Properties
Globularity: 0.0886227	Sterimol/B1: 2.47776	Sterimol/B2: 3.36967	Sterimol/B3: 4.7273
Sterimol/B4: 6.84336	Sterimol/L: 15.9276

Surface and Volume Properties
Accessible surface: 573.871	Positive charged surface: 304.938	Negative charged surface: 268.932	Volume: 331.75
Hydrophobic surface: 315.337	Hydrophilic surface: 258.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.