MMsINC Database Search


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

MMsINC code: MMs01225558

Type: Ionized
Formula: C₁₄H₂₁N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+]2CCCCCC2)cc1

InChI:

InChI=1/C14H21N3O3S/c15-21(19,20)13-7-5-12(6-8-13)16-14(18)11-17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H3,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.535 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -2.66739	SlogP: 0.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0618646	Sterimol/B1: 2.51406	Sterimol/B2: 3.40744	Sterimol/B3: 4.07369
Sterimol/B4: 5.60184	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 551.152	Positive charged surface: 343.014	Negative charged surface: 208.138	Volume: 287
Hydrophobic surface: 392.935	Hydrophilic surface: 158.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01225556
ENAMINE-ZINC00146348