MMsINC Database Search


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MMsINC code: MMs00519473

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S(=O)(=O)(\C=C\CN1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H19NO2S/c20-22(21,17-10-2-1-3-11-17)15-7-14-19-13-6-9-16-8-4-5-12-18(16)19/h1-5,7-8,10-12,15H,6,9,13-14H2/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.778 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.90553	SlogP: 3.42677	Reactive groups: 0

Topological Properties
Globularity: 0.130314	Sterimol/B1: 2.40982	Sterimol/B2: 4.87869	Sterimol/B3: 5.13089
Sterimol/B4: 6.58579	Sterimol/L: 14.9975

Surface and Volume Properties
Accessible surface: 556.087	Positive charged surface: 309.041	Negative charged surface: 247.047	Volume: 301
Hydrophobic surface: 478.441	Hydrophilic surface: 77.646

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.