MMsINC Database Search


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MMsINC code: MMs01402478

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C17H22N2O3S2/c1-4-21-13-5-6-14-15(7-13)24-17(18-14)23-10-16(20)19-8-11(2)22-12(3)9-19/h5-7,11-12H,4,8-10H2,1-3H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6225 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -5.0832	SlogP: 3.4229	Reactive groups: 0

Topological Properties
Globularity: 0.0147773	Sterimol/B1: 2.91371	Sterimol/B2: 3.18806	Sterimol/B3: 4.23805
Sterimol/B4: 6.43712	Sterimol/L: 20.3389

Surface and Volume Properties
Accessible surface: 651.805	Positive charged surface: 414.242	Negative charged surface: 237.563	Volume: 338.25
Hydrophobic surface: 476.436	Hydrophilic surface: 175.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.