MMsINC Database Search


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

MMsINC code: MMs03288719

Type: Ionized
Formula: C₁₄H₂₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(CC)(C)C

InChI:

InChI=1/C14H22N2O3S/c1-4-14(2,3)13(17)16-10-9-11-5-7-12(8-6-11)20(15,18)19/h5-8H,4,9-10H2,1-3H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3711 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -2.97137	SlogP: 1.75307	Reactive groups: 0

Topological Properties
Globularity: 0.0510909	Sterimol/B1: 2.91199	Sterimol/B2: 3.59189	Sterimol/B3: 3.75371
Sterimol/B4: 3.8782	Sterimol/L: 18.2699

Surface and Volume Properties
Accessible surface: 558.908	Positive charged surface: 317.107	Negative charged surface: 241.802	Volume: 285.5
Hydrophobic surface: 373.336	Hydrophilic surface: 185.572

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

MMs03288718
PUBCHEM-ZINC05501207