MMsINC Database Search


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MMsINC code: MMs01219158

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S1CC(=O)N(C(C(=O)NCC(C)C)C)C1c1ccc(OC)cc1

InChI:

InChI=1/C17H24N2O3S/c1-11(2)9-18-16(21)12(3)19-15(20)10-23-17(19)13-5-7-14(22-4)8-6-13/h5-8,11-12,17H,9-10H2,1-4H3,(H,18,21)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6034 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.72738	SlogP: 2.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0896751	Sterimol/B1: 3.82594	Sterimol/B2: 4.03583	Sterimol/B3: 4.41466
Sterimol/B4: 6.01023	Sterimol/L: 17.3827

Surface and Volume Properties
Accessible surface: 587.349	Positive charged surface: 395.708	Negative charged surface: 191.642	Volume: 328.5
Hydrophobic surface: 425.545	Hydrophilic surface: 161.804

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.