MMsINC Database Search


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MMsINC code: MMs00059915

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(NC(=O)C)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H17N3O4S/c1-11(20)17-13-6-8-16(9-7-13)24(22,23)19-15-5-3-4-14(10-15)18-12(2)21/h3-10,19H,1-2H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4378 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.46562	SlogP: 2.4042	Reactive groups: 0

Topological Properties
Globularity: 0.107008	Sterimol/B1: 2.9377	Sterimol/B2: 3.98304	Sterimol/B3: 4.03674
Sterimol/B4: 8.21843	Sterimol/L: 16.7434

Surface and Volume Properties
Accessible surface: 581.316	Positive charged surface: 330.796	Negative charged surface: 250.52	Volume: 307.625
Hydrophobic surface: 399.091	Hydrophilic surface: 182.225

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.