MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02367498

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H22N2O4S/c1-17(2)19(11-20)14(10-24-17)15(21)18-13(16(22)23-3)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3,(H,18,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2641 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.81461	SlogP: 1.19677	Reactive groups: 0

Topological Properties
Globularity: 0.124533	Sterimol/B1: 3.22583	Sterimol/B2: 3.92301	Sterimol/B3: 5.72021
Sterimol/B4: 7.19145	Sterimol/L: 13.6107

Surface and Volume Properties
Accessible surface: 586.328	Positive charged surface: 389.963	Negative charged surface: 196.366	Volume: 331.125
Hydrophobic surface: 435.975	Hydrophilic surface: 150.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.