MMsINC Database Search


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MMsINC code: MMs02139146

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ncccc1)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C18H24N2O2S/c1-12-13(2)15(4)18(16(5)14(12)3)23(21,22)20-11-9-17-8-6-7-10-19-17/h6-8,10,20H,9,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2703 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.68971	SlogP: 3.14467	Reactive groups: 0

Topological Properties
Globularity: 0.142562	Sterimol/B1: 2.95076	Sterimol/B2: 3.20892	Sterimol/B3: 5.53161
Sterimol/B4: 7.10979	Sterimol/L: 15.3593

Surface and Volume Properties
Accessible surface: 577.183	Positive charged surface: 356.202	Negative charged surface: 220.98	Volume: 324.5
Hydrophobic surface: 504.87	Hydrophilic surface: 72.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.