MMsINC Database Search


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MMsINC code: MMs01589638

Type: Neutral
Formula: C₁₁H₁₇NO₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C11H17NO3S/c1-4-9(2)12-16(13,14)11-7-5-10(15-3)6-8-11/h5-9,12H,4H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.907 kcal/mol

Physical Properties
Molecular Weight: 243.327 g/mol	logS: -2.12943	SlogP: 1.772	Reactive groups: 0

Topological Properties
Globularity: 0.206108	Sterimol/B1: 2.23217	Sterimol/B2: 2.28321	Sterimol/B3: 5.25539
Sterimol/B4: 6.55922	Sterimol/L: 13.1459

Surface and Volume Properties
Accessible surface: 444.873	Positive charged surface: 291.051	Negative charged surface: 153.822	Volume: 229.875
Hydrophobic surface: 321.672	Hydrophilic surface: 123.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.