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MMsINC code: MMs03382316

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

S=C(NC(Cc1ccccc1)C(O)=O)N

InChI:

InChI=1/C10H12N2O2S/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8285 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -2.5706	SlogP: 0.51547	Reactive groups: 0

Topological Properties
Globularity: 0.172182	Sterimol/B1: 3.5689	Sterimol/B2: 4.32701	Sterimol/B3: 4.59305
Sterimol/B4: 4.70852	Sterimol/L: 11.349

Surface and Volume Properties
Accessible surface: 424.264	Positive charged surface: 224.854	Negative charged surface: 199.41	Volume: 207
Hydrophobic surface: 209.771	Hydrophilic surface: 214.493

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03382317
PUBCHEM-ZINC05773907