MMsINC Database Search


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MMsINC code: MMs02420809

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)\C=C/c2ccccc2)cc1

InChI:

InChI=1/C15H14N2O3S/c16-21(19,20)14-9-7-13(8-10-14)17-15(18)11-6-12-4-2-1-3-5-12/h1-11H,(H3,16,17,18,19,20)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6903 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -4.11169	SlogP: 2.3101	Reactive groups: 0

Topological Properties
Globularity: 0.0629897	Sterimol/B1: 2.48673	Sterimol/B2: 2.94935	Sterimol/B3: 3.74792
Sterimol/B4: 6.86179	Sterimol/L: 16.4229

Surface and Volume Properties
Accessible surface: 528.738	Positive charged surface: 246.214	Negative charged surface: 282.524	Volume: 271.875
Hydrophobic surface: 387.871	Hydrophilic surface: 140.867

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:

MMs02420808
NCID-ZINC04964145