MMsINC Database Search


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MMsINC code: MMs02764790

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H17N3O3S/c23-19(22-17-4-2-1-3-5-17)16-6-8-18(9-7-16)26(24,25)21-14-15-10-12-20-13-11-15/h1-13,21H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3842 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.70261	SlogP: 3.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0525262	Sterimol/B1: 3.37665	Sterimol/B2: 3.8378	Sterimol/B3: 4.08432
Sterimol/B4: 6.54027	Sterimol/L: 19.7569

Surface and Volume Properties
Accessible surface: 618.421	Positive charged surface: 351.59	Negative charged surface: 266.831	Volume: 332.5
Hydrophobic surface: 479.898	Hydrophilic surface: 138.523

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.