MMsINC Database Search


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MMsINC code: MMs02985873

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

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

InChI:

InChI=1/C15H16N2O3S/c1-17(2)14-7-3-12(4-8-14)11-16-13-5-9-15(10-6-13)21(18,19)20/h3-11H,1-2H3,(H,18,19,20)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8305 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.35862	SlogP: 2.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0388926	Sterimol/B1: 2.61933	Sterimol/B2: 3.63205	Sterimol/B3: 3.65132
Sterimol/B4: 4.77667	Sterimol/L: 18.1032

Surface and Volume Properties
Accessible surface: 546.132	Positive charged surface: 311.97	Negative charged surface: 234.162	Volume: 281.125
Hydrophobic surface: 414.926	Hydrophilic surface: 131.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02985871
PUBCHEM-ZINC03047965