MMsINC Database Search


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MMsINC code: MMs02662588

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)C(C)(C)C

InChI:

InChI=1/C14H18N2O3S/c1-8-5-6-9(11(17)18)7-10(8)15-13(20)16-12(19)14(2,3)4/h5-7H,1-4H3,(H,17,18)(H2,15,16,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6843 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -4.05345	SlogP: 1.21762	Reactive groups: 0

Topological Properties
Globularity: 0.0644052	Sterimol/B1: 2.18982	Sterimol/B2: 3.77631	Sterimol/B3: 4.60099
Sterimol/B4: 8.24059	Sterimol/L: 15.0146

Surface and Volume Properties
Accessible surface: 541.685	Positive charged surface: 275.112	Negative charged surface: 266.573	Volume: 280.5
Hydrophobic surface: 310.585	Hydrophilic surface: 231.1

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

MMs02662587
PUBCHEM-ZINC00361485