MMsINC Database Search


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

MMsINC code: MMs03286469

Type: Ionized
Formula: C₁₄H₂₁N₂O₃S-

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-14(2,3)10-13(17)16-9-8-11-4-6-12(7-5-11)20(15,18)19/h4-7H,8-10H2,1-3H3,(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)=38.4863 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.59827	SlogP: 1.75307	Reactive groups: 0

Topological Properties
Globularity: 0.0515446	Sterimol/B1: 2.37132	Sterimol/B2: 2.54387	Sterimol/B3: 4.31077
Sterimol/B4: 5.00248	Sterimol/L: 18.5148

Surface and Volume Properties
Accessible surface: 561.728	Positive charged surface: 327.444	Negative charged surface: 234.284	Volume: 286.125
Hydrophobic surface: 372.254	Hydrophilic surface: 189.474

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:

MMs03286468
PUBCHEM-ZINC05496092