MMsINC Database Search


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MMsINC code: MMs00488411

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H24N2O3S/c20-17(18-10-3-1-4-11-18)15-8-7-9-16(14-15)23(21,22)19-12-5-2-6-13-19/h7-9,14H,1-6,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1015 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -2.84688	SlogP: 2.4873	Reactive groups: 0

Topological Properties
Globularity: 0.0561242	Sterimol/B1: 2.50202	Sterimol/B2: 2.5207	Sterimol/B3: 4.71105
Sterimol/B4: 6.96539	Sterimol/L: 16.5307

Surface and Volume Properties
Accessible surface: 568.544	Positive charged surface: 396.335	Negative charged surface: 172.21	Volume: 315.125
Hydrophobic surface: 482.769	Hydrophilic surface: 85.775

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.