MMsINC Database Search


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MMsINC code: MMs01718145

Type: Ionized
Formula: C₁₆H₁₄N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNc1nc2c(cc1)cccc2

InChI:

InChI=1/C16H14N3O2S/c17-22(20,21)14-8-5-12(6-9-14)11-18-16-10-7-13-3-1-2-4-15(13)19-16/h1-10H,11H2,(H2-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5784 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -4.10004	SlogP: 3.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0412073	Sterimol/B1: 3.56	Sterimol/B2: 3.68712	Sterimol/B3: 3.73048
Sterimol/B4: 4.78301	Sterimol/L: 18.4782

Surface and Volume Properties
Accessible surface: 548.791	Positive charged surface: 265.886	Negative charged surface: 277.368	Volume: 282.625
Hydrophobic surface: 395.756	Hydrophilic surface: 153.035

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

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Parent related molecule:

MMs01718144
ENAMINE-ZINC07001650