MMsINC Database Search


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MMsINC code: MMs00402338

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C17H23N3O4S/c1-2-11-18-16(21)17(22)19-14-7-9-15(10-8-14)25(23,24)20-12-5-3-4-6-13-20/h2,7-10H,1,3-6,11-13H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1107 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -3.12525	SlogP: 1.492	Reactive groups: 0

Topological Properties
Globularity: 0.0267945	Sterimol/B1: 3.40488	Sterimol/B2: 3.41905	Sterimol/B3: 3.79825
Sterimol/B4: 5.20764	Sterimol/L: 20.6549

Surface and Volume Properties
Accessible surface: 620.362	Positive charged surface: 388.604	Negative charged surface: 231.758	Volume: 334.75
Hydrophobic surface: 416.556	Hydrophilic surface: 203.806

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.