MMsINC Database Search


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MMsINC code: MMs01534824

Type: Tautomer
Formula: C₁₂H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCNCC1)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C12H15N3O3S/c16-12-8-9-7-10(1-2-11(9)14-12)19(17,18)15-5-3-13-4-6-15/h1-2,7,13H,3-6,8H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.695 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -1.60018	SlogP: -0.22493	Reactive groups: 0

Topological Properties
Globularity: 0.0857523	Sterimol/B1: 2.58136	Sterimol/B2: 3.6979	Sterimol/B3: 3.75191
Sterimol/B4: 5.70476	Sterimol/L: 14.1737

Surface and Volume Properties
Accessible surface: 469.876	Positive charged surface: 321.11	Negative charged surface: 148.766	Volume: 242.125
Hydrophobic surface: 303.328	Hydrophilic surface: 166.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01534823
ENAMINE-ZINC04207220