MMsINC Database Search


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MMsINC code: MMs01659783

Type: Neutral
Formula: C₂₁H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(NC(=O)c2cc(ccc2)C#N)ccc1

InChI:

InChI=1/C21H17N3O4S/c1-28-20-11-3-2-10-19(20)24-29(26,27)18-9-5-8-17(13-18)23-21(25)16-7-4-6-15(12-16)14-22/h2-13,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.957 kcal/mol

Physical Properties
Molecular Weight: 407.45 g/mol	logS: -5.41802	SlogP: 3.61998	Reactive groups: 0

Topological Properties
Globularity: 0.102262	Sterimol/B1: 2.15665	Sterimol/B2: 4.5805	Sterimol/B3: 6.48223
Sterimol/B4: 7.13023	Sterimol/L: 18.4729

Surface and Volume Properties
Accessible surface: 648.76	Positive charged surface: 355.035	Negative charged surface: 293.724	Volume: 362.875
Hydrophobic surface: 454.256	Hydrophilic surface: 194.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.