MMsINC Database Search


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MMsINC code: MMs02523828

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O2S/c1-12-6-2-3-11-17(12)20(18,19)14-9-4-7-13-8-5-10-16-15(13)14/h4-5,7-10,12H,2-3,6,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4778 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.96834	SlogP: 2.7979	Reactive groups: 0

Topological Properties
Globularity: 0.110722	Sterimol/B1: 2.54751	Sterimol/B2: 2.80171	Sterimol/B3: 4.74296
Sterimol/B4: 7.27584	Sterimol/L: 12.7806

Surface and Volume Properties
Accessible surface: 474.62	Positive charged surface: 305.145	Negative charged surface: 164.334	Volume: 271.375
Hydrophobic surface: 406.392	Hydrophilic surface: 68.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.