MMsINC Database Search


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MMsINC code: MMs01325178

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H26N2O3S/c21-18(19-16-7-3-4-8-16)15-9-11-17(12-10-15)24(22,23)20-13-5-1-2-6-14-20/h9-12,16H,1-8,13-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1575 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.35641	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0416302	Sterimol/B1: 2.43609	Sterimol/B2: 3.65378	Sterimol/B3: 4.19572
Sterimol/B4: 6.49815	Sterimol/L: 18.4506

Surface and Volume Properties
Accessible surface: 597.373	Positive charged surface: 397.294	Negative charged surface: 200.079	Volume: 334.875
Hydrophobic surface: 517.779	Hydrophilic surface: 79.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.