MMsINC Database Search


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

MMsINC code: MMs01998367

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2cc(OC)ccc2)C(=O)C1C

InChI:

InChI=1/C15H18N2O4S/c1-9-14(19)17(15(20)10(2)22-9)8-13(18)16-11-5-4-6-12(7-11)21-3/h4-7,9-10H,8H2,1-3H3,(H,16,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.096 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.88638	SlogP: 1.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0954686	Sterimol/B1: 2.18357	Sterimol/B2: 3.63721	Sterimol/B3: 4.7154
Sterimol/B4: 6.62499	Sterimol/L: 16.9023

Surface and Volume Properties
Accessible surface: 553.551	Positive charged surface: 356.104	Negative charged surface: 197.447	Volume: 292
Hydrophobic surface: 378.757	Hydrophilic surface: 174.794

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.