MMsINC Database Search


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MMsINC code: MMs01127006

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S1CC(N(C1)C(=O)c1cc(OC)c(OC)cc1)C(=O)NC(CC)C

InChI:

InChI=1/C17H24N2O4S/c1-5-11(2)18-16(20)13-9-24-10-19(13)17(21)12-6-7-14(22-3)15(8-12)23-4/h6-8,11,13H,5,9-10H2,1-4H3,(H,18,20)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.809 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.40076	SlogP: 2.1336	Reactive groups: 0

Topological Properties
Globularity: 0.0740644	Sterimol/B1: 3.10812	Sterimol/B2: 3.80357	Sterimol/B3: 5.18497
Sterimol/B4: 6.5301	Sterimol/L: 17.5316

Surface and Volume Properties
Accessible surface: 609.074	Positive charged surface: 433.088	Negative charged surface: 175.986	Volume: 335.5
Hydrophobic surface: 448.304	Hydrophilic surface: 160.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.