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MMsINC code: MMs02595178

Type: Ionized
Formula: C₁₁H₁₃N₂O₂S-

SMILES:

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

InChI:

InChI=1/C11H14N2O2S/c1-3-12-11(16)13-9-6-8(10(14)15)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,14,15)(H2,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5416 kcal/mol

Physical Properties
Molecular Weight: 237.303 g/mol	logS: -3.36236	SlogP: 0.66482	Reactive groups: 0

Topological Properties
Globularity: 0.034897	Sterimol/B1: 2.56366	Sterimol/B2: 4.53804	Sterimol/B3: 5.0175
Sterimol/B4: 5.36629	Sterimol/L: 14.131

Surface and Volume Properties
Accessible surface: 463.657	Positive charged surface: 246.658	Negative charged surface: 216.999	Volume: 223.5
Hydrophobic surface: 270.267	Hydrophilic surface: 193.39

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:

MMs02595177
OTAVA-ZINC05375194