MMsINC Database Search


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MMsINC code: MMs00059774

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)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)=138.259 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.69333	SlogP: 2.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0730075	Sterimol/B1: 3.57142	Sterimol/B2: 3.72276	Sterimol/B3: 4.06591
Sterimol/B4: 6.06925	Sterimol/L: 17.9986

Surface and Volume Properties
Accessible surface: 594.78	Positive charged surface: 393.429	Negative charged surface: 201.351	Volume: 326.5
Hydrophobic surface: 525.751	Hydrophilic surface: 69.029

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.