MMsINC Database Search


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MMsINC code: MMs00467255

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCCC

InChI:

InChI=1/C17H22N2O4S/c1-4-5-8-18-15(20)11-9-24-17-10-6-7-12(22-2)14(23-3)13(10)16(21)19(11)17/h6-7,11,17H,4-5,8-9H2,1-3H3,(H,18,20)/t11-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.78 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.8864	SlogP: 2.2854	Reactive groups: 0

Topological Properties
Globularity: 0.025249	Sterimol/B1: 2.85088	Sterimol/B2: 3.58298	Sterimol/B3: 4.99256
Sterimol/B4: 5.55714	Sterimol/L: 19.6542

Surface and Volume Properties
Accessible surface: 612.126	Positive charged surface: 462.242	Negative charged surface: 149.884	Volume: 326.75
Hydrophobic surface: 474.936	Hydrophilic surface: 137.19

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.