MMsINC Database Search


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MMsINC code: MMs01209350

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccc(cc2)C)C1c1occc1

InChI:

InChI=1/C17H18N2O3S/c1-11-5-7-13(8-6-11)18-15(20)10-19-16(21)12(2)23-17(19)14-4-3-9-22-14/h3-9,12,17H,10H2,1-2H3,(H,18,20)/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2487 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.9956	SlogP: 3.28472	Reactive groups: 0

Topological Properties
Globularity: 0.0696809	Sterimol/B1: 3.24897	Sterimol/B2: 4.22442	Sterimol/B3: 5.17122
Sterimol/B4: 6.5169	Sterimol/L: 15.3631

Surface and Volume Properties
Accessible surface: 587.187	Positive charged surface: 331.558	Negative charged surface: 255.629	Volume: 307.625
Hydrophobic surface: 459.693	Hydrophilic surface: 127.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.