MMsINC Database Search


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MMsINC code: MMs01331268

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC\N=C\c1ccccc1O

InChI:

InChI=1/C15H15N2O3S/c16-21(19,20)14-7-5-12(6-8-14)9-10-17-11-13-3-1-2-4-15(13)18/h1-8,11H,9-10H2,(H2-,16,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9825 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.20418	SlogP: 2.02537	Reactive groups: 0

Topological Properties
Globularity: 0.0413794	Sterimol/B1: 2.80975	Sterimol/B2: 3.50834	Sterimol/B3: 3.78518
Sterimol/B4: 4.90911	Sterimol/L: 18.7449

Surface and Volume Properties
Accessible surface: 545.788	Positive charged surface: 282.152	Negative charged surface: 263.636	Volume: 275.25
Hydrophobic surface: 396.434	Hydrophilic surface: 149.354

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

search links for this molecule:

Parent related molecule:

MMs01331267
ENAMINE-ZINC03252044