MMsINC Database Search


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MMsINC code: MMs03330424

Type: Ionized
Formula: C₁₂H₁₅N₂O₂S-

SMILES:

S=C(NCc1ccc(cc1)C(=O)[O-])NC(C)C

InChI:

InChI=1/C12H16N2O2S/c1-8(2)14-12(17)13-7-9-3-5-10(6-4-9)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.519 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -3.47314	SlogP: 0.689	Reactive groups: 1

Topological Properties
Globularity: 0.0916646	Sterimol/B1: 2.76611	Sterimol/B2: 3.52116	Sterimol/B3: 4.48263
Sterimol/B4: 5.23125	Sterimol/L: 15.2668

Surface and Volume Properties
Accessible surface: 499.8	Positive charged surface: 271.605	Negative charged surface: 228.195	Volume: 242.25
Hydrophobic surface: 280.939	Hydrophilic surface: 218.861

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

MMs03330423
PUBCHEM-ZINC05633247