MMsINC Database Search


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MMsINC code: MMs02299650

Type: Ionized
Formula: C₁₅H₁₁NO₄S-2

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO4S/c16-21(19,20)14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,(H3,16,17,18,19,20)/p-2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8136 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -4.73991	SlogP: 1.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0159879	Sterimol/B1: 2.47273	Sterimol/B2: 2.7122	Sterimol/B3: 3.48645
Sterimol/B4: 5.27179	Sterimol/L: 17.5889

Surface and Volume Properties
Accessible surface: 521.606	Positive charged surface: 208.907	Negative charged surface: 312.699	Volume: 262.25
Hydrophobic surface: 325.901	Hydrophilic surface: 195.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs02299649
NCID-ZINC01663103