MMsINC Database Search


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MMsINC code: MMs01479701

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H26N2O3S/c1-14(2)9-10-18-17(20)15-7-6-8-16(13-15)23(21,22)19-11-4-3-5-12-19/h6-8,13-14H,3-5,9-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2477 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.75814	SlogP: 2.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0390983	Sterimol/B1: 2.75365	Sterimol/B2: 2.77928	Sterimol/B3: 4.89196
Sterimol/B4: 7.27507	Sterimol/L: 18.7558

Surface and Volume Properties
Accessible surface: 611.803	Positive charged surface: 407.743	Negative charged surface: 204.06	Volume: 328.25
Hydrophobic surface: 472.265	Hydrophilic surface: 139.538

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.