MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01973379

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4375 kcal/mol

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

Topological Properties
Globularity: 0.192544	Sterimol/B1: 2.48827	Sterimol/B2: 2.71397	Sterimol/B3: 5.7479
Sterimol/B4: 6.4667	Sterimol/L: 13.7491

Surface and Volume Properties
Accessible surface: 525.135	Positive charged surface: 305.553	Negative charged surface: 219.583	Volume: 304.5
Hydrophobic surface: 466.965	Hydrophilic surface: 58.17

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.