MMsINC Database Search


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MMsINC code: MMs02358606

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

S(C(=O)C)c1ccccc1NC(=O)C

InChI:

InChI=1/C10H11NO2S/c1-7(12)11-9-5-3-4-6-10(9)14-8(2)13/h3-6H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8062 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -3.0104	SlogP: 2.2836	Reactive groups: 0

Topological Properties
Globularity: 0.0854032	Sterimol/B1: 2.5319	Sterimol/B2: 3.0469	Sterimol/B3: 3.31997
Sterimol/B4: 7.7214	Sterimol/L: 10.6999

Surface and Volume Properties
Accessible surface: 406.566	Positive charged surface: 216.855	Negative charged surface: 189.711	Volume: 195.25
Hydrophobic surface: 311.278	Hydrophilic surface: 95.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.