MMsINC Database Search


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

MMsINC code: MMs01211446

Type: Ionized
Formula: C₁₈H₂₈N₅O₂S+

SMILES:

S(Cc1oc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C18H27N5O2S/c1-6-13-11-16(23(4)5)21-18(20-13)26-12-14-7-8-15(25-14)17(24)19-9-10-22(2)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9181 kcal/mol

Physical Properties
Molecular Weight: 378.521 g/mol	logS: -4.35673	SlogP: 1.13097	Reactive groups: 0

Topological Properties
Globularity: 0.0368387	Sterimol/B1: 2.80246	Sterimol/B2: 3.53232	Sterimol/B3: 4.03267
Sterimol/B4: 8.11455	Sterimol/L: 20.7289

Surface and Volume Properties
Accessible surface: 722.704	Positive charged surface: 571.043	Negative charged surface: 151.661	Volume: 377.875
Hydrophobic surface: 523.116	Hydrophilic surface: 199.588

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:

Parent related molecule:

MMs01211445
COMGENEX-ZINC06802015