MMsINC Database Search


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MMsINC code: MMs03228514

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1O)-c1ccccc1)CCCC

InChI:

InChI=1/C16H19NO3S/c1-2-3-11-21(19,20)17-15-12-14(9-10-16(15)18)13-7-5-4-6-8-13/h4-10,12,17-18H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6028 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -4.33149	SlogP: 3.601	Reactive groups: 0

Topological Properties
Globularity: 0.134953	Sterimol/B1: 2.46831	Sterimol/B2: 2.84248	Sterimol/B3: 5.22812
Sterimol/B4: 8.48466	Sterimol/L: 14.2505

Surface and Volume Properties
Accessible surface: 546.87	Positive charged surface: 305.006	Negative charged surface: 231.689	Volume: 287
Hydrophobic surface: 405.886	Hydrophilic surface: 140.984

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.