MMsINC Database Search


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

MMsINC code: MMs01962499

Type: Ionized
Formula: C₁₄H₁₉N₄O₃S+

SMILES:

S(=O)(=O)(NC(=O)c1c2c([nH]c1)cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H18N4O3S/c1-17-6-8-18(9-7-17)22(20,21)16-14(19)12-10-15-13-5-3-2-4-11(12)13/h2-5,10,15H,6-9H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.43775 kcal/mol

Physical Properties
Molecular Weight: 323.397 g/mol	logS: -1.83921	SlogP: -1.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0919664	Sterimol/B1: 2.50192	Sterimol/B2: 3.02992	Sterimol/B3: 5.04105
Sterimol/B4: 7.58877	Sterimol/L: 15.0486

Surface and Volume Properties
Accessible surface: 541.952	Positive charged surface: 357.401	Negative charged surface: 179.406	Volume: 293.25
Hydrophobic surface: 358.365	Hydrophilic surface: 183.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01962498
IBS-ZINC06662139