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MMsINC code: MMs02595177

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3883 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -3.10191	SlogP: 1.99952	Reactive groups: 0

Topological Properties
Globularity: 0.0325761	Sterimol/B1: 2.56672	Sterimol/B2: 3.60875	Sterimol/B3: 4.49752
Sterimol/B4: 5.58918	Sterimol/L: 13.7381

Surface and Volume Properties
Accessible surface: 458.315	Positive charged surface: 279.64	Negative charged surface: 178.675	Volume: 224
Hydrophobic surface: 261.942	Hydrophilic surface: 196.373

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

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Ions/Tautomers related molecules

MMs02595178
OTAVA-ZINC05375194