MMsINC Database Search


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MMsINC code: MMs02665919

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C15H17N3O3S/c1-11-4-3-5-13(10-11)18-15(19)17-12-6-8-14(9-7-12)22(20,21)16-2/h3-10,16H,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6217 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.56395	SlogP: 2.54712	Reactive groups: 0

Topological Properties
Globularity: 0.0447672	Sterimol/B1: 2.24768	Sterimol/B2: 2.96812	Sterimol/B3: 3.69178
Sterimol/B4: 6.52457	Sterimol/L: 17.0763

Surface and Volume Properties
Accessible surface: 569.362	Positive charged surface: 345.927	Negative charged surface: 223.436	Volume: 288.25
Hydrophobic surface: 418.757	Hydrophilic surface: 150.605

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.