MMsINC Database Search


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MMsINC code: MMs00853355

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C17H26N2O3S/c1-4-10-18(11-5-2)23(21,22)16-8-9-17-15(13-16)7-6-12-19(17)14(3)20/h8-9,13H,4-7,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0548 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.8455	SlogP: 2.79637	Reactive groups: 0

Topological Properties
Globularity: 0.0928507	Sterimol/B1: 2.11673	Sterimol/B2: 2.31849	Sterimol/B3: 5.79213
Sterimol/B4: 8.16104	Sterimol/L: 15.5749

Surface and Volume Properties
Accessible surface: 582.87	Positive charged surface: 387.585	Negative charged surface: 195.286	Volume: 329.375
Hydrophobic surface: 456.663	Hydrophilic surface: 126.207

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.