MMsINC Database Search


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MMsINC code: MMs01385136

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COc2ccccc2C(=O)N)cc1

InChI:

InChI=1/C19H23N3O5S/c1-3-22(4-2)28(25,26)15-11-9-14(10-12-15)21-18(23)13-27-17-8-6-5-7-16(17)19(20)24/h5-12H,3-4,13H2,1-2H3,(H2,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9419 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -4.25179	SlogP: 1.8335	Reactive groups: 0

Topological Properties
Globularity: 0.0314403	Sterimol/B1: 2.43045	Sterimol/B2: 2.76706	Sterimol/B3: 4.9968
Sterimol/B4: 7.26303	Sterimol/L: 19.9063

Surface and Volume Properties
Accessible surface: 666.152	Positive charged surface: 407.512	Negative charged surface: 258.64	Volume: 365.625
Hydrophobic surface: 428.142	Hydrophilic surface: 238.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.