MMsINC Database Search


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MMsINC code: MMs01431742

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)CN1c2c(CC1C)cccc2

InChI:

InChI=1/C18H22N2O2S/c1-14-11-16-8-4-5-10-18(16)20(14)13-15-7-6-9-17(12-15)23(21,22)19(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.319 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.50483	SlogP: 3.15447	Reactive groups: 0

Topological Properties
Globularity: 0.070731	Sterimol/B1: 2.26483	Sterimol/B2: 2.60352	Sterimol/B3: 4.58886
Sterimol/B4: 7.64089	Sterimol/L: 15.4849

Surface and Volume Properties
Accessible surface: 568.667	Positive charged surface: 383.469	Negative charged surface: 185.198	Volume: 318.25
Hydrophobic surface: 483.547	Hydrophilic surface: 85.12

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

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Ions/Tautomers related molecules: no related molecules available.