MMsINC Database Search


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MMsINC code: MMs02213867

Type: Neutral
Formula: C₉H₁₀N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1O)C(=O)N

InChI:

InChI=1/C9H10N2O3S/c10-9(14)15-5-8(13)11-6-3-1-2-4-7(6)12/h1-4,12H,5H2,(H2,10,14)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5153 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -2.55142	SlogP: 1.1426	Reactive groups: 0

Topological Properties
Globularity: 0.0193893	Sterimol/B1: 2.54169	Sterimol/B2: 2.6421	Sterimol/B3: 2.71128
Sterimol/B4: 5.82364	Sterimol/L: 14.8346

Surface and Volume Properties
Accessible surface: 421.896	Positive charged surface: 247.807	Negative charged surface: 174.089	Volume: 195.75
Hydrophobic surface: 192.976	Hydrophilic surface: 228.92

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.