MMsINC Database Search


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

MMsINC code: MMs01209589

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S1CC(=O)N(CCC(=O)NCc2occc2)C1c1ccccc1OC

InChI:

InChI=1/C18H20N2O4S/c1-23-15-7-3-2-6-14(15)18-20(17(22)12-25-18)9-8-16(21)19-11-13-5-4-10-24-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,19,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2595 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.07081	SlogP: 2.9306	Reactive groups: 0

Topological Properties
Globularity: 0.128828	Sterimol/B1: 2.20031	Sterimol/B2: 2.54859	Sterimol/B3: 6.83909
Sterimol/B4: 8.95409	Sterimol/L: 15.9601

Surface and Volume Properties
Accessible surface: 626.261	Positive charged surface: 386.219	Negative charged surface: 240.042	Volume: 335.375
Hydrophobic surface: 482.248	Hydrophilic surface: 144.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.