MMsINC Database Search


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MMsINC code: MMs01973378

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(C)c(C)c1C

InChI:

InChI=1/C18H21NO2S/c1-12-9-10-18(15(4)14(12)3)22(20,21)19-13(2)11-16-7-5-6-8-17(16)19/h5-10,13H,11H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5264 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.74169	SlogP: 3.75173	Reactive groups: 0

Topological Properties
Globularity: 0.202134	Sterimol/B1: 2.34321	Sterimol/B2: 3.5369	Sterimol/B3: 5.93535
Sterimol/B4: 6.34696	Sterimol/L: 13.3701

Surface and Volume Properties
Accessible surface: 525.447	Positive charged surface: 306.996	Negative charged surface: 218.451	Volume: 305.5
Hydrophobic surface: 471.069	Hydrophilic surface: 54.378

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.