MMsINC Database Search


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

MMsINC code: MMs00318374

Type: Ionized
Formula: C₁₈H₂₇N₆O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CCCCC1)c1cc(C)c(-n2nnnc2)cc1

InChI:

InChI=1/C18H26N6O2S/c1-15-13-17(7-8-18(15)24-14-19-20-21-24)27(25,26)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.764 kcal/mol

Physical Properties
Molecular Weight: 391.52 g/mol	logS: -2.62084	SlogP: 0.19262	Reactive groups: 0

Topological Properties
Globularity: 0.105459	Sterimol/B1: 2.42194	Sterimol/B2: 3.54295	Sterimol/B3: 6.45368
Sterimol/B4: 6.82411	Sterimol/L: 17.8327

Surface and Volume Properties
Accessible surface: 630.815	Positive charged surface: 405.007	Negative charged surface: 191.532	Volume: 365.125
Hydrophobic surface: 509.53	Hydrophilic surface: 121.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00318373
ASINEX-ZINC04216476