MMsINC Database Search


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MMsINC code: MMs01664930

Type: Tautomer
Formula: C₁₈H₁₃N₄O₃S-

SMILES:

S(=O)([O-])(=NC(=O)Nc1ccc(cc1)C=C(C#N)C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H14N4O3S/c1-13-2-8-17(9-3-13)26(24,25)22-18(23)21-16-6-4-14(5-7-16)10-15(11-19)12-20/h2-10H,1H3,(H2,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2608 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -5.21716	SlogP: 3.72009	Reactive groups: 0

Topological Properties
Globularity: 0.0750223	Sterimol/B1: 2.35808	Sterimol/B2: 2.96541	Sterimol/B3: 5.29937
Sterimol/B4: 7.96534	Sterimol/L: 18.741

Surface and Volume Properties
Accessible surface: 627.064	Positive charged surface: 297.516	Negative charged surface: 329.549	Volume: 330.125
Hydrophobic surface: 364.317	Hydrophilic surface: 262.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01664929
ENAMINE-ZINC06508374