MMsINC Database Search


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MMsINC code: MMs01229913

Type: Neutral
Formula: C₉H₁₀NO₃S-

SMILES:

S(=O)([O-])(=NC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C9H11NO3S/c1-7-3-5-9(6-4-7)14(12,13)10-8(2)11/h3-6H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0271 kcal/mol

Physical Properties
Molecular Weight: 212.249 g/mol	logS: -2.31573	SlogP: 1.60392	Reactive groups: 0

Topological Properties
Globularity: 0.160588	Sterimol/B1: 2.87348	Sterimol/B2: 2.96083	Sterimol/B3: 4.5043
Sterimol/B4: 5.39645	Sterimol/L: 12.5662

Surface and Volume Properties
Accessible surface: 403.691	Positive charged surface: 199.201	Negative charged surface: 204.49	Volume: 185.625
Hydrophobic surface: 294.16	Hydrophilic surface: 109.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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.