MMsINC Database Search


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MMsINC code: MMs02612662

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H17N3O3S/c1-11-9-13-10-15(5-8-17(13)18-11)20-24(22,23)16-6-3-14(4-7-16)19-12(2)21/h3-10,18,20H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4925 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.85946	SlogP: 3.23552	Reactive groups: 0

Topological Properties
Globularity: 0.13215	Sterimol/B1: 2.27905	Sterimol/B2: 3.25654	Sterimol/B3: 4.80005
Sterimol/B4: 9.4191	Sterimol/L: 15.41

Surface and Volume Properties
Accessible surface: 584.243	Positive charged surface: 326.85	Negative charged surface: 252.721	Volume: 310.125
Hydrophobic surface: 421.19	Hydrophilic surface: 163.053

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.