MMsINC Database Search


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MMsINC code: MMs02358439

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

S=C(Nc1ccccc1C)NCCC(O)=O

InChI:

InChI=1/C11H14N2O2S/c1-8-4-2-3-5-9(8)13-11(16)12-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4256 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -2.68306	SlogP: 1.75612	Reactive groups: 0

Topological Properties
Globularity: 0.0288326	Sterimol/B1: 1.99072	Sterimol/B2: 3.06863	Sterimol/B3: 3.10369
Sterimol/B4: 6.75603	Sterimol/L: 15.4993

Surface and Volume Properties
Accessible surface: 460.504	Positive charged surface: 272.019	Negative charged surface: 188.485	Volume: 225.375
Hydrophobic surface: 282.371	Hydrophilic surface: 178.133

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02358440
NCID-ZINC01737484