MMsINC Database Search


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MMsINC code: MMs00006629

Type: Neutral
Formula: C₉H₁₁NO₃S

SMILES:

S(=O)(=O)(CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C9H11NO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9885 kcal/mol

Physical Properties
Molecular Weight: 213.257 g/mol	logS: -2.27805	SlogP: 0.25402	Reactive groups: 0

Topological Properties
Globularity: 0.0884547	Sterimol/B1: 2.68124	Sterimol/B2: 3.61601	Sterimol/B3: 3.62055
Sterimol/B4: 4.27141	Sterimol/L: 13.4846

Surface and Volume Properties
Accessible surface: 402.693	Positive charged surface: 221.283	Negative charged surface: 181.41	Volume: 187
Hydrophobic surface: 242.287	Hydrophilic surface: 160.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.