MMsINC Database Search


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MMsINC code: MMs01395958

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO2S/c1-14-12-17-8-4-5-9-19(17)20(14)23(21,22)18-11-10-15-6-2-3-7-16(15)13-18/h2-11,13-14H,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4695 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.51126	SlogP: 3.97967	Reactive groups: 0

Topological Properties
Globularity: 0.119274	Sterimol/B1: 2.47792	Sterimol/B2: 3.16271	Sterimol/B3: 4.91368
Sterimol/B4: 7.23777	Sterimol/L: 14.5051

Surface and Volume Properties
Accessible surface: 525.187	Positive charged surface: 275.049	Negative charged surface: 241.871	Volume: 302.625
Hydrophobic surface: 457.667	Hydrophilic surface: 67.52

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.