MMsINC Database Search


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MMsINC code: MMs01634994

Type: Tautomer
Formula: C₁₄H₁₂N₄O₃S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2cc3nc[nH]c3cc2)ccc1

InChI:

InChI=1/C14H12N4O3S/c15-22(20,21)11-3-1-2-10(7-11)18-14(19)9-4-5-12-13(6-9)17-8-16-12/h1-8H,(H,16,17)(H,18,19)(H2,15,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2516 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -4.00118	SlogP: 1.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0350138	Sterimol/B1: 2.12568	Sterimol/B2: 2.53852	Sterimol/B3: 4.07305
Sterimol/B4: 6.4472	Sterimol/L: 17.358

Surface and Volume Properties
Accessible surface: 522.02	Positive charged surface: 291.64	Negative charged surface: 230.38	Volume: 266.125
Hydrophobic surface: 298.804	Hydrophilic surface: 223.216

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01634993
ENAMINE-ZINC05696210