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MMsINC code: MMs02627707

Type: Ionized
Formula: C₁₃H₁₉N₂O₃S-

SMILES:

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

InChI:

InChI=1/C13H20N2O3S/c1-3-10(2)13(16)15-9-8-11-4-6-12(7-5-11)19(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H3,14,15,16,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.638 kcal/mol

Physical Properties
Molecular Weight: 283.372 g/mol	logS: -2.7696	SlogP: 1.36297	Reactive groups: 0

Topological Properties
Globularity: 0.0398258	Sterimol/B1: 2.84963	Sterimol/B2: 3.29263	Sterimol/B3: 3.65367
Sterimol/B4: 4.43747	Sterimol/L: 18.2233

Surface and Volume Properties
Accessible surface: 539.484	Positive charged surface: 305.937	Negative charged surface: 233.547	Volume: 266.625
Hydrophobic surface: 353.984	Hydrophilic surface: 185.5

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

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:

MMs02627706
PUBCHEM-ZINC00031757