MMsINC Database Search


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MMsINC code: MMs03170606

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCCCCC

InChI:

InChI=1/C17H24N2O2S/c1-3-4-8-11-18-16(21)15-12-22-17(19(15)13(2)20)14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-12H2,1-2H3,(H,18,21)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8612 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.18582	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0906164	Sterimol/B1: 4.15333	Sterimol/B2: 4.56099	Sterimol/B3: 4.62064
Sterimol/B4: 6.219	Sterimol/L: 16.4576

Surface and Volume Properties
Accessible surface: 585.913	Positive charged surface: 394.597	Negative charged surface: 191.316	Volume: 321.75
Hydrophobic surface: 472.967	Hydrophilic surface: 112.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.