MMsINC Database Search


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MMsINC code: MMs00862524

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C16H18N2O5S/c1-22-12-5-8-14(15(9-12)23-2)16(19)18-10-11-3-6-13(7-4-11)24(17,20)21/h3-9H,10H2,1-2H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1155 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.65067	SlogP: 1.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0712605	Sterimol/B1: 1.97439	Sterimol/B2: 3.97006	Sterimol/B3: 4.142
Sterimol/B4: 8.84929	Sterimol/L: 17.282

Surface and Volume Properties
Accessible surface: 605.806	Positive charged surface: 365.529	Negative charged surface: 240.277	Volume: 310.875
Hydrophobic surface: 437.945	Hydrophilic surface: 167.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00862523
CHEMDIV-ZINC01088651