MMsINC Database Search


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MMsINC code: MMs02663312

Type: Neutral
Formula: C₇H₉NO₃S

SMILES:

S(=O)(=O)(Nc1cc(O)ccc1)C

InChI:

InChI=1/C7H9NO3S/c1-12(10,11)8-6-3-2-4-7(9)5-6/h2-5,8-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9027 kcal/mol

Physical Properties
Molecular Weight: 187.219 g/mol	logS: -0.86091	SlogP: 0.7637	Reactive groups: 0

Topological Properties
Globularity: 0.159871	Sterimol/B1: 1.99077	Sterimol/B2: 3.3032	Sterimol/B3: 4.29436
Sterimol/B4: 4.48118	Sterimol/L: 10.5091

Surface and Volume Properties
Accessible surface: 354.588	Positive charged surface: 191.7	Negative charged surface: 162.887	Volume: 157.125
Hydrophobic surface: 212.844	Hydrophilic surface: 141.744

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.