MMsINC Database Search


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MMsINC code: MMs01664559

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

s1c(ccc1C)C(=O)NCC(=O)NC1CCOc2c1cccc2

InChI:

InChI=1/C17H18N2O3S/c1-11-6-7-15(23-11)17(21)18-10-16(20)19-13-8-9-22-14-5-3-2-4-12(13)14/h2-7,13H,8-10H2,1H3,(H,18,21)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6113 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.99253	SlogP: 2.52182	Reactive groups: 0

Topological Properties
Globularity: 0.057874	Sterimol/B1: 2.49608	Sterimol/B2: 3.96834	Sterimol/B3: 5.12349
Sterimol/B4: 5.65929	Sterimol/L: 17.1844

Surface and Volume Properties
Accessible surface: 580.76	Positive charged surface: 345.503	Negative charged surface: 235.257	Volume: 304.875
Hydrophobic surface: 485.485	Hydrophilic surface: 95.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.