MMsINC Database Search


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MMsINC code: MMs00280644

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)CCCC)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C18H28N2O3S/c1-3-5-13-19(14-6-4-2)24(22,23)17-11-9-16(10-12-17)20-15-7-8-18(20)21/h9-12H,3-8,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0046 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.71547	SlogP: 3.4043	Reactive groups: 0

Topological Properties
Globularity: 0.088389	Sterimol/B1: 2.53757	Sterimol/B2: 2.56489	Sterimol/B3: 6.04363
Sterimol/B4: 8.73311	Sterimol/L: 17.0975

Surface and Volume Properties
Accessible surface: 624.235	Positive charged surface: 423.514	Negative charged surface: 200.721	Volume: 349.875
Hydrophobic surface: 492.085	Hydrophilic surface: 132.15

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.