MMsINC Database Search


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MMsINC code: MMs00082946

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C15H13N3O3S/c1-11(19)17-13-6-8-15(9-7-13)22(20,21)18-14-4-2-12(10-16)3-5-14/h2-9,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4066 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -3.6071	SlogP: 2.31748	Reactive groups: 0

Topological Properties
Globularity: 0.125511	Sterimol/B1: 3.88074	Sterimol/B2: 3.95432	Sterimol/B3: 4.98766
Sterimol/B4: 7.16336	Sterimol/L: 14.2616

Surface and Volume Properties
Accessible surface: 533.4	Positive charged surface: 278.124	Negative charged surface: 255.276	Volume: 278.25
Hydrophobic surface: 322.829	Hydrophilic surface: 210.571

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

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Ions/Tautomers related molecules: no related molecules available.