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MMsINC code: MMs02554963

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C10H12N2O2S/c1-2-11-10(15)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H,13,14)(H2,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8442 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -2.94144	SlogP: 1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0219261	Sterimol/B1: 2.573	Sterimol/B2: 3.34642	Sterimol/B3: 3.48233
Sterimol/B4: 4.26959	Sterimol/L: 15.0528

Surface and Volume Properties
Accessible surface: 440.614	Positive charged surface: 265.408	Negative charged surface: 175.206	Volume: 205.125
Hydrophobic surface: 229.941	Hydrophilic surface: 210.673

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

MMs02554964
OTAVA-ZINC00333396