MMsINC Database Search


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

MMsINC code: MMs00842431

Type: Neutral
Formula: C₁₅H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)N1CCC(CC1)C(=O)NCc1occc1

InChI:

InChI=1/C15H25N3O4S/c1-3-17(4-2)23(20,21)18-9-7-13(8-10-18)15(19)16-12-14-6-5-11-22-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.2957 kcal/mol

Physical Properties
Molecular Weight: 343.448 g/mol	logS: -1.90277	SlogP: 1.4608	Reactive groups: 0

Topological Properties
Globularity: 0.102367	Sterimol/B1: 2.56987	Sterimol/B2: 3.64196	Sterimol/B3: 4.52451
Sterimol/B4: 6.97766	Sterimol/L: 17.0899

Surface and Volume Properties
Accessible surface: 579.516	Positive charged surface: 371.165	Negative charged surface: 208.351	Volume: 320.125
Hydrophobic surface: 430.129	Hydrophilic surface: 149.387

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