MMsINC Database Search


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MMsINC code: MMs03361592

Type: Neutral
Formula: C₁₁H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1ccccc1O)CCCCC

InChI:

InChI=1/C11H17NO3S/c1-2-3-6-9-16(14,15)12-10-7-4-5-8-11(10)13/h4-5,7-8,12-13H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7976 kcal/mol

Physical Properties
Molecular Weight: 243.327 g/mol	logS: -2.42033	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.122634	Sterimol/B1: 3.1121	Sterimol/B2: 3.49394	Sterimol/B3: 4.4521
Sterimol/B4: 6.27402	Sterimol/L: 13.8456

Surface and Volume Properties
Accessible surface: 468.25	Positive charged surface: 294.374	Negative charged surface: 173.876	Volume: 228.25
Hydrophobic surface: 323.511	Hydrophilic surface: 144.739

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.