MMsINC Database Search


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MMsINC code: MMs01674152

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C17H17NO2S/c1-14-13-16-9-5-6-10-17(16)18(14)21(19,20)12-11-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3/b12-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.027 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.84999	SlogP: 3.43827	Reactive groups: 0

Topological Properties
Globularity: 0.12026	Sterimol/B1: 2.19708	Sterimol/B2: 3.76348	Sterimol/B3: 4.29149
Sterimol/B4: 8.08086	Sterimol/L: 14.0818

Surface and Volume Properties
Accessible surface: 529.64	Positive charged surface: 281.716	Negative charged surface: 247.924	Volume: 285.25
Hydrophobic surface: 462.99	Hydrophilic surface: 66.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.