MMsINC Database Search


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MMsINC code: MMs01212182

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S1C(C)C(=O)N(CCC(=O)NCCOC)C1c1ccccc1C

InChI:

InChI=1/C17H24N2O3S/c1-12-6-4-5-7-14(12)17-19(16(21)13(2)23-17)10-8-15(20)18-9-11-22-3/h4-7,13,17H,8-11H2,1-3H3,(H,18,20)/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8694 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.44473	SlogP: 2.20572	Reactive groups: 0

Topological Properties
Globularity: 0.154506	Sterimol/B1: 2.59154	Sterimol/B2: 3.30515	Sterimol/B3: 6.08801
Sterimol/B4: 8.3864	Sterimol/L: 15.6517

Surface and Volume Properties
Accessible surface: 604.868	Positive charged surface: 424.719	Negative charged surface: 180.149	Volume: 330
Hydrophobic surface: 471.39	Hydrophilic surface: 133.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.