MMsINC Database Search


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MMsINC code: MMs00088431

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccccc1C

InChI:

InChI=1/C18H22N2O3S/c1-15-7-3-6-10-18(15)24(21,22)20-13-11-19(12-14-20)16-8-4-5-9-17(16)23-2/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.954 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.37988	SlogP: 2.51452	Reactive groups: 0

Topological Properties
Globularity: 0.142411	Sterimol/B1: 2.32555	Sterimol/B2: 4.60498	Sterimol/B3: 5.25486
Sterimol/B4: 5.87917	Sterimol/L: 14.2881

Surface and Volume Properties
Accessible surface: 560.645	Positive charged surface: 363.602	Negative charged surface: 197.043	Volume: 322.375
Hydrophobic surface: 492.606	Hydrophilic surface: 68.039

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.