MMsINC Database Search


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MMsINC code: MMs01982445

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H17N3O3S/c1-14-5-7-15(8-6-14)19(23)21-16-9-11-17(12-10-16)26(24,25)22-18-4-2-3-13-20-18/h2-13H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0279 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.54375	SlogP: 3.44312	Reactive groups: 0

Topological Properties
Globularity: 0.0351382	Sterimol/B1: 3.31041	Sterimol/B2: 4.12094	Sterimol/B3: 4.13418
Sterimol/B4: 6.39933	Sterimol/L: 18.2579

Surface and Volume Properties
Accessible surface: 612.362	Positive charged surface: 329.1	Negative charged surface: 283.262	Volume: 333.375
Hydrophobic surface: 484.224	Hydrophilic surface: 128.138

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.