MMsINC Database Search


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MMsINC code: MMs03873929

Type: Neutral
Formula: C₁₆H₁₈FNO₂S

SMILES:

S(=O)(=O)(NCCCc1ccccc1)c1cc(F)ccc1C

InChI:

InChI=1/C16H18FNO2S/c1-13-9-10-15(17)12-16(13)21(19,20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3618 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -3.70945	SlogP: 3.04519	Reactive groups: 0

Topological Properties
Globularity: 0.102865	Sterimol/B1: 2.45043	Sterimol/B2: 3.0983	Sterimol/B3: 5.65543
Sterimol/B4: 6.10178	Sterimol/L: 15.8846

Surface and Volume Properties
Accessible surface: 546.821	Positive charged surface: 288.641	Negative charged surface: 258.18	Volume: 285.5
Hydrophobic surface: 473.945	Hydrophilic surface: 72.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.