MMsINC Database Search


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MMsINC code: MMs03385229

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)[O-])CCC

InChI:

InChI=1/C14H19NO3S/c1-2-9-19-10-8-12(14(17)18)15-13(16)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7967 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.50993	SlogP: 1.0682	Reactive groups: 0

Topological Properties
Globularity: 0.0828768	Sterimol/B1: 2.66563	Sterimol/B2: 3.67678	Sterimol/B3: 3.89452
Sterimol/B4: 8.80365	Sterimol/L: 15.1821

Surface and Volume Properties
Accessible surface: 541.722	Positive charged surface: 310.775	Negative charged surface: 230.947	Volume: 272.625
Hydrophobic surface: 375.704	Hydrophilic surface: 166.018

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

MMs03385228
PUBCHEM-ZINC05785336