MMsINC Database Search


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MMsINC code: MMs01352357

Type: Neutral
Formula: C₁₈H₁₈N₃O₃S+

SMILES:

S\C(=N/CC)\C([n+]1ccccc1)C(=O)c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C18H17N3O3S/c1-2-19-18(25)16(21-8-4-3-5-9-21)17(23)12-6-7-14-13(10-12)20-15(22)11-24-14/h3-10,16H,2,11H2,1H3,(H-,19,20,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.712 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.29467	SlogP: 2.1727	Reactive groups: 0

Topological Properties
Globularity: 0.100826	Sterimol/B1: 3.38042	Sterimol/B2: 3.68951	Sterimol/B3: 4.35648
Sterimol/B4: 7.26588	Sterimol/L: 16.6641

Surface and Volume Properties
Accessible surface: 593.382	Positive charged surface: 364.282	Negative charged surface: 229.1	Volume: 327.375
Hydrophobic surface: 408.36	Hydrophilic surface: 185.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.