MMsINC Database Search


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MMsINC code: MMs02555384

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H23NO2S/c1-6-19(17-9-7-8-13(2)10-17)22(20,21)18-12-15(4)14(3)11-16(18)5/h7-12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.312 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.03174	SlogP: 4.13548	Reactive groups: 0

Topological Properties
Globularity: 0.0773602	Sterimol/B1: 2.24236	Sterimol/B2: 3.29263	Sterimol/B3: 4.28085
Sterimol/B4: 7.57557	Sterimol/L: 15.3062

Surface and Volume Properties
Accessible surface: 543.217	Positive charged surface: 315.9	Negative charged surface: 227.317	Volume: 314.5
Hydrophobic surface: 477.939	Hydrophilic surface: 65.278

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.