MMsINC Database Search


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MMsINC code: MMs00108207

Type: Neutral
Formula: C₁₂H₁₉NO₃S

SMILES:

S(=O)(=O)(NCC(OC)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H19NO3S/c1-10-5-7-11(8-6-10)17(14,15)13-9-12(2,3)16-4/h5-8,13H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2669 kcal/mol

Physical Properties
Molecular Weight: 257.354 g/mol	logS: -2.49384	SlogP: 1.69832	Reactive groups: 0

Topological Properties
Globularity: 0.133253	Sterimol/B1: 2.45524	Sterimol/B2: 3.91836	Sterimol/B3: 3.94846
Sterimol/B4: 6.40606	Sterimol/L: 13.8256

Surface and Volume Properties
Accessible surface: 488.033	Positive charged surface: 302.509	Negative charged surface: 185.525	Volume: 246.375
Hydrophobic surface: 375.386	Hydrophilic surface: 112.647

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.