MMsINC Database Search


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MMsINC code: MMs03801953

Type: Ionized
Formula: C₁₉H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c3c(nc(cc3)-c3ccccc3O)ccc2cc1

InChI:

InChI=1/C19H13NO4S/c21-19-4-2-1-3-15(19)18-10-8-14-16-11-13(25(22,23)24)7-5-12(16)6-9-17(14)20-18/h1-11,21H,(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6481 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -6.00612	SlogP: 3.6647	Reactive groups: 0

Topological Properties
Globularity: 0.00513419	Sterimol/B1: 2.71763	Sterimol/B2: 3.10261	Sterimol/B3: 3.28851
Sterimol/B4: 6.57441	Sterimol/L: 17.6052

Surface and Volume Properties
Accessible surface: 546.251	Positive charged surface: 207.685	Negative charged surface: 316.082	Volume: 300.5
Hydrophobic surface: 389.567	Hydrophilic surface: 156.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03801952
PUBCHEM-ZINC06568003