MMsINC Database Search


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MMsINC code: MMs02299658

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)\C=C\c1cc(O)ccc1

InChI:

InChI=1/C14H12NO3S/c15-19(17,18)14-8-6-11(7-9-14)4-5-12-2-1-3-13(16)10-12/h1-10H,(H2-,15,16,17,18)/q-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7453 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -4.14811	SlogP: 2.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0180889	Sterimol/B1: 2.51495	Sterimol/B2: 2.8591	Sterimol/B3: 3.33969
Sterimol/B4: 5.27285	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 497.732	Positive charged surface: 231.49	Negative charged surface: 266.242	Volume: 247
Hydrophobic surface: 344.038	Hydrophilic surface: 153.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02299657
NCID-ZINC01663107