MMsINC Database Search


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MMsINC code: MMs00850395

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O2S/c1-12-5-4-10-17(11-12)20(18,19)14-8-2-6-13-7-3-9-16-15(13)14/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8149 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.8429	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.248952	Sterimol/B1: 2.51154	Sterimol/B2: 4.13164	Sterimol/B3: 5.69662
Sterimol/B4: 6.46047	Sterimol/L: 11.9705

Surface and Volume Properties
Accessible surface: 477.297	Positive charged surface: 305.21	Negative charged surface: 167.614	Volume: 271.125
Hydrophobic surface: 395.606	Hydrophilic surface: 81.691

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.