MMsINC Database Search


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MMsINC code: MMs03330183

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N(CC(C)C)CC(C)C)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C18H26N2O2S/c1-13(2)11-20(12-14(3)4)23(21,22)18-10-6-7-15-16(18)8-5-9-17(15)19/h5-10,13-14H,11-12,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.52 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.3587	SlogP: 3.7247	Reactive groups: 0

Topological Properties
Globularity: 0.149676	Sterimol/B1: 3.18152	Sterimol/B2: 4.54608	Sterimol/B3: 5.29342
Sterimol/B4: 6.42374	Sterimol/L: 14.8274

Surface and Volume Properties
Accessible surface: 534.664	Positive charged surface: 329.897	Negative charged surface: 198.654	Volume: 327.75
Hydrophobic surface: 371.9	Hydrophilic surface: 162.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.