MMsINC Database Search


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MMsINC code: MMs00995843

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C=2Oc3c(cc(cc3)CC)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-2-11-3-8-16-14(9-11)15(21)10-17(25-16)18(22)20-12-4-6-13(7-5-12)26(19,23)24/h3-10H,2H2,1H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0406 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -6.01716	SlogP: 2.31827	Reactive groups: 1

Topological Properties
Globularity: 0.0161548	Sterimol/B1: 2.5477	Sterimol/B2: 3.0964	Sterimol/B3: 3.65176
Sterimol/B4: 6.09602	Sterimol/L: 19.779

Surface and Volume Properties
Accessible surface: 609.524	Positive charged surface: 299.339	Negative charged surface: 310.185	Volume: 322.375
Hydrophobic surface: 398.584	Hydrophilic surface: 210.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00995842
CHEMDIV-ZINC05345530