MMsINC Database Search


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MMsINC code: MMs02595180

Type: Ionized
Formula: C₁₂H₁₃N₂O₂S-

SMILES:

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

InChI:

InChI=1/C12H14N2O2S/c1-3-6-13-12(17)14-10-7-9(11(15)16)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(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)=32.3939 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -3.53138	SlogP: 0.83092	Reactive groups: 0

Topological Properties
Globularity: 0.0429152	Sterimol/B1: 2.23089	Sterimol/B2: 3.17947	Sterimol/B3: 4.10544
Sterimol/B4: 8.16805	Sterimol/L: 14.6896

Surface and Volume Properties
Accessible surface: 490.671	Positive charged surface: 246.61	Negative charged surface: 244.061	Volume: 239.5
Hydrophobic surface: 262.788	Hydrophilic surface: 227.883

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:

MMs02595179
OTAVA-ZINC05375197