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MMsINC code: MMs02597570

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NCC=C

InChI:

InChI=1/C11H12N2O2S/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2-6H,1,7H2,(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)=60.5275 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.11046	SlogP: 1.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0276437	Sterimol/B1: 2.61319	Sterimol/B2: 3.41443	Sterimol/B3: 3.63815
Sterimol/B4: 4.14088	Sterimol/L: 16.2097

Surface and Volume Properties
Accessible surface: 457.142	Positive charged surface: 256.622	Negative charged surface: 200.521	Volume: 219.5
Hydrophobic surface: 211.107	Hydrophilic surface: 246.035

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

MMs02597571
OTAVA-ZINC05480602