MMsINC Database Search


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MMsINC code: MMs02687878

Type: Neutral
Formula: C₉H₁₃NO₃S

SMILES:

S(=O)(=O)(NC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C9H13NO3S/c1-7-6-8(14(11,12)10-2)4-5-9(7)13-3/h4-6,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9442 kcal/mol

Physical Properties
Molecular Weight: 215.273 g/mol	logS: -1.43371	SlogP: 0.91172	Reactive groups: 0

Topological Properties
Globularity: 0.105635	Sterimol/B1: 2.21902	Sterimol/B2: 3.01746	Sterimol/B3: 4.10381
Sterimol/B4: 6.07464	Sterimol/L: 11.7179

Surface and Volume Properties
Accessible surface: 410.622	Positive charged surface: 283.794	Negative charged surface: 126.828	Volume: 193.875
Hydrophobic surface: 316.514	Hydrophilic surface: 94.108

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.