MMsINC Database Search


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MMsINC code: MMs00928677

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S1(=O)(=O)CC(Nc2ccccc2O)C(O)C1

InChI:

InChI=1/C10H13NO4S/c12-9-4-2-1-3-7(9)11-8-5-16(14,15)6-10(8)13/h1-4,8,10-13H,5-6H2/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1126 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -0.87686	SlogP: -0.038	Reactive groups: 0

Topological Properties
Globularity: 0.135008	Sterimol/B1: 2.48801	Sterimol/B2: 2.94378	Sterimol/B3: 4.72917
Sterimol/B4: 5.61449	Sterimol/L: 12.3028

Surface and Volume Properties
Accessible surface: 426.316	Positive charged surface: 240.7	Negative charged surface: 185.617	Volume: 206.625
Hydrophobic surface: 253.135	Hydrophilic surface: 173.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.