MMsINC Database Search


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

MMsINC code: MMs01714622

Type: Neutral
Formula: C₁₈H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC1([NH+](C)C)CCCCC1

InChI:

InChI=1/C18H29N3O3S/c1-20(2)18(12-6-5-7-13-18)14-19-17(22)15-8-10-16(11-9-15)25(23,24)21(3)4/h8-11H,5-7,12-14H2,1-4H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8787 kcal/mol

Physical Properties
Molecular Weight: 368.522 g/mol	logS: -2.78921	SlogP: 0.5141	Reactive groups: 0

Topological Properties
Globularity: 0.075472	Sterimol/B1: 2.54534	Sterimol/B2: 3.00003	Sterimol/B3: 5.09226
Sterimol/B4: 7.05067	Sterimol/L: 16.506

Surface and Volume Properties
Accessible surface: 618.23	Positive charged surface: 475.96	Negative charged surface: 142.27	Volume: 363.125
Hydrophobic surface: 494.641	Hydrophilic surface: 123.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01714623
ENAMINE-ZINC06939757