MMsINC Database Search


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

IFLAB-ZINC04167053

MMsINC code: MMs02024580

Type: Ionized
Formula: C₁₈H₂₀N₃O₃S-

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C18H21N3O3S/c22-16(14-5-1-2-6-15(14)18(23)24)20-9-7-13-11-25-17(21-13)12-4-3-8-19-10-12/h3-4,8,10-11,14-15H,1-2,5-7,9H2,(H,20,22)(H,23,24)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -3.39462	SlogP: 1.42007	Reactive groups: 0

Topological Properties
Globularity: 0.0355142	Sterimol/B1: 3.43822	Sterimol/B2: 3.73384	Sterimol/B3: 4.31081
Sterimol/B4: 4.67943	Sterimol/L: 19.687

Surface and Volume Properties
Accessible surface: 613.026	Positive charged surface: 402.868	Negative charged surface: 210.158	Volume: 332
Hydrophobic surface: 487.435	Hydrophilic surface: 125.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02024579
IFLAB-ZINC04167053