MMsINC Database Search


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MMsINC code: MMs02663330

Type: Neutral
Formula: C₈H₁₁NO₃S

SMILES:

S(=O)(=O)(Nc1cc(O)ccc1)CC

InChI:

InChI=1/C8H11NO3S/c1-2-13(11,12)9-7-4-3-5-8(10)6-7/h3-6,9-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4292 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.18812	SlogP: 1.1538	Reactive groups: 0

Topological Properties
Globularity: 0.161212	Sterimol/B1: 2.54917	Sterimol/B2: 3.88032	Sterimol/B3: 3.97393
Sterimol/B4: 4.69146	Sterimol/L: 11.5462

Surface and Volume Properties
Accessible surface: 383.043	Positive charged surface: 217.98	Negative charged surface: 165.064	Volume: 175
Hydrophobic surface: 227.979	Hydrophilic surface: 155.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.