MMsINC Database Search


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MMsINC code: MMs01378570

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C18H26N2O3S/c1-14-6-2-3-7-17(14)19-18(21)15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,21)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7035 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.66986	SlogP: 2.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0570428	Sterimol/B1: 2.4266	Sterimol/B2: 3.23723	Sterimol/B3: 4.75989
Sterimol/B4: 6.8615	Sterimol/L: 17.7789

Surface and Volume Properties
Accessible surface: 603.636	Positive charged surface: 408.014	Negative charged surface: 195.622	Volume: 335.875
Hydrophobic surface: 493.65	Hydrophilic surface: 109.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.