MMsINC Database Search


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MMsINC code: MMs01725796

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1(=O)(=O)c2c(N(c3c1cccc3)CC(CN(C)C)C)cccc2

InChI:

InChI=1/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6431 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.75663	SlogP: 3.1686	Reactive groups: 0

Topological Properties
Globularity: 0.128933	Sterimol/B1: 2.43476	Sterimol/B2: 3.61378	Sterimol/B3: 4.66095
Sterimol/B4: 8.52638	Sterimol/L: 13.2684

Surface and Volume Properties
Accessible surface: 536.704	Positive charged surface: 340.119	Negative charged surface: 196.585	Volume: 319.5
Hydrophobic surface: 454.427	Hydrophilic surface: 82.277

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

MMs01725797
FDA-ZINC02038507