MMsINC Database Search


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MMsINC code: MMs02652318

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c(cc(O)cc2)cc1

InChI:

InChI=1/C12H13NO3S/c1-13(2)17(15,16)12-6-4-9-7-11(14)5-3-10(9)8-12/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7044 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.81437	SlogP: 1.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0715281	Sterimol/B1: 2.53577	Sterimol/B2: 2.70108	Sterimol/B3: 4.43811
Sterimol/B4: 5.91464	Sterimol/L: 13.661

Surface and Volume Properties
Accessible surface: 446.706	Positive charged surface: 272.041	Negative charged surface: 163.708	Volume: 225.375
Hydrophobic surface: 338.929	Hydrophilic surface: 107.777

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.