MMsINC Database Search


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MMsINC code: MMs03845895

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(CCc1ncccc1)CC)c1ccc(cc1)CCC

InChI:

InChI=1/C18H24N2O2S/c1-3-7-16-9-11-18(12-10-16)23(21,22)20(4-2)15-13-17-8-5-6-14-19-17/h5-6,8-12,14H,3-4,7,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3808 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.85416	SlogP: 3.28734	Reactive groups: 0

Topological Properties
Globularity: 0.0587635	Sterimol/B1: 2.88587	Sterimol/B2: 4.69135	Sterimol/B3: 5.07332
Sterimol/B4: 7.38938	Sterimol/L: 16.761

Surface and Volume Properties
Accessible surface: 599.021	Positive charged surface: 385.496	Negative charged surface: 213.525	Volume: 333.5
Hydrophobic surface: 495.179	Hydrophilic surface: 103.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.