MMsINC Database Search


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

MMsINC code: MMs01712359

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)NCC(N2CCCCC2)(C)C)c(OC)cc1

InChI:

InChI=1/C17H27N3O4S/c1-17(2,20-9-5-4-6-10-20)12-19-16(21)14-11-13(25(18,22)23)7-8-15(14)24-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4777 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -3.11446	SlogP: 1.3369	Reactive groups: 0

Topological Properties
Globularity: 0.170948	Sterimol/B1: 3.30605	Sterimol/B2: 3.82105	Sterimol/B3: 6.20587
Sterimol/B4: 7.70946	Sterimol/L: 13.8275

Surface and Volume Properties
Accessible surface: 612.325	Positive charged surface: 421.56	Negative charged surface: 190.765	Volume: 342.375
Hydrophobic surface: 418.331	Hydrophilic surface: 193.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01712360
ENAMINE-ZINC06906517