MMsINC Database Search


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MMsINC code: MMs02688393

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(C)c(C)c1C

InChI:

InChI=1/C18H21NO2S/c1-13-8-9-18(15(3)14(13)2)22(20,21)19-11-10-16-6-4-5-7-17(16)12-19/h4-9H,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9066 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.35852	SlogP: 3.62523	Reactive groups: 0

Topological Properties
Globularity: 0.0802276	Sterimol/B1: 2.59589	Sterimol/B2: 3.19163	Sterimol/B3: 5.04107
Sterimol/B4: 5.27996	Sterimol/L: 16.0972

Surface and Volume Properties
Accessible surface: 525.544	Positive charged surface: 297.765	Negative charged surface: 227.779	Volume: 302.375
Hydrophobic surface: 472.591	Hydrophilic surface: 52.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.