MMsINC Database Search


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MMsINC code: MMs00516974

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccccc1)N(C)C

InChI:

InChI=1/C18H21N3O5S/c1-20(2)27(24,25)21(14-9-5-4-6-10-14)13-17(22)19-16-12-8-7-11-15(16)18(23)26-3/h4-12H,13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7748 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -3.44947	SlogP: 1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.233294	Sterimol/B1: 4.29684	Sterimol/B2: 4.34657	Sterimol/B3: 5.894
Sterimol/B4: 7.11564	Sterimol/L: 15.1694

Surface and Volume Properties
Accessible surface: 629.288	Positive charged surface: 437.475	Negative charged surface: 191.813	Volume: 353.25
Hydrophobic surface: 533.892	Hydrophilic surface: 95.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.