MMsINC Database Search


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

MMsINC code: MMs01009549

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)NC2CCCC2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H27N3O4S/c1-25-16-6-8-17(9-7-16)26(23,24)21-12-10-15(11-13-21)20-18(22)19-14-4-2-3-5-14/h6-9,14-15H,2-5,10-13H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5544 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -2.87091	SlogP: 2.0901	Reactive groups: 1

Topological Properties
Globularity: 0.0919043	Sterimol/B1: 2.54139	Sterimol/B2: 3.45926	Sterimol/B3: 4.74576
Sterimol/B4: 9.01535	Sterimol/L: 17.1124

Surface and Volume Properties
Accessible surface: 645.225	Positive charged surface: 464.093	Negative charged surface: 181.132	Volume: 354.25
Hydrophobic surface: 520.803	Hydrophilic surface: 124.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.