MMsINC Database Search


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MMsINC code: MMs01212017

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S1CC(=O)N(C(C(=O)NCCOC)C)C1c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O4S/c1-11(15(20)17-8-9-21-2)18-14(19)10-23-16(18)12-4-6-13(22-3)7-5-12/h4-7,11,16H,8-10H2,1-3H3,(H,17,20)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1983 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -3.13927	SlogP: 1.5158	Reactive groups: 0

Topological Properties
Globularity: 0.130961	Sterimol/B1: 2.96179	Sterimol/B2: 3.39681	Sterimol/B3: 4.58586
Sterimol/B4: 8.97561	Sterimol/L: 14.4851

Surface and Volume Properties
Accessible surface: 589.404	Positive charged surface: 436.898	Negative charged surface: 152.506	Volume: 317
Hydrophobic surface: 468.575	Hydrophilic surface: 120.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.