MMsINC Database Search


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MMsINC code: MMs00909696

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8978 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.25243	SlogP: 1.477	Reactive groups: 0

Topological Properties
Globularity: 0.0485872	Sterimol/B1: 3.3887	Sterimol/B2: 4.57751	Sterimol/B3: 4.75812
Sterimol/B4: 6.35099	Sterimol/L: 17.2575

Surface and Volume Properties
Accessible surface: 623.271	Positive charged surface: 336.338	Negative charged surface: 286.932	Volume: 346.625
Hydrophobic surface: 431.919	Hydrophilic surface: 191.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00909695
CHEMDIV-ZINC03097240