MMsINC Database Search


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MMsINC code: MMs02631030

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C15H15N2O3S/c1-2-20-14-7-3-12(4-8-14)11-17-13-5-9-15(10-6-13)21(16,18)19/h3-11H,2H2,1H3,(H-,16,18,19)/q-1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5294 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.93821	SlogP: 2.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0354441	Sterimol/B1: 2.97722	Sterimol/B2: 3.57473	Sterimol/B3: 3.70107
Sterimol/B4: 4.36994	Sterimol/L: 19.3554

Surface and Volume Properties
Accessible surface: 558.008	Positive charged surface: 303.737	Negative charged surface: 254.272	Volume: 279.875
Hydrophobic surface: 410.73	Hydrophilic surface: 147.278

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

search links for this molecule:

Parent related molecule:

MMs02631029
PUBCHEM-ZINC00061338