MMsINC Database Search


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MMsINC code: MMs01374762

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)N)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C16H17N3O4S/c1-11(20)18-10-12-2-8-15(9-3-12)24(22,23)19-14-6-4-13(5-7-14)16(17)21/h2-9,19H,10H2,1H3,(H2,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4691 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.45233	SlogP: 1.4888	Reactive groups: 0

Topological Properties
Globularity: 0.0733901	Sterimol/B1: 3.0193	Sterimol/B2: 3.92502	Sterimol/B3: 4.43466
Sterimol/B4: 6.99445	Sterimol/L: 17.0161

Surface and Volume Properties
Accessible surface: 585.373	Positive charged surface: 337.604	Negative charged surface: 247.769	Volume: 306.625
Hydrophobic surface: 337.073	Hydrophilic surface: 248.3

Pharmacophoric Properties
Hydrogen bond donors: 3	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.