MMsINC Database Search


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

MMsINC code: MMs01839953

Type: Ionized
Formula: C₁₆H₂₁N₄O₂S+

SMILES:

S1CC(=O)N=C1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C16H20N4O2S/c21-14(17-16-18-15(22)12-23-16)11-20-8-6-19(7-9-20)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4097 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -3.51731	SlogP: -0.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0640968	Sterimol/B1: 2.42816	Sterimol/B2: 3.25163	Sterimol/B3: 4.28377
Sterimol/B4: 7.62059	Sterimol/L: 17.3634

Surface and Volume Properties
Accessible surface: 600.665	Positive charged surface: 394.737	Negative charged surface: 205.927	Volume: 316.125
Hydrophobic surface: 407.473	Hydrophilic surface: 193.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01839952
IBS-ZINC02349729