MMsINC Database Search


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MMsINC code: MMs02645608

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S\1c2c(NC(=O)/C/1=C\C(=O)N1CCC3(OCCO3)CC1)cccc2

InChI:

InChI=1/C17H18N2O4S/c20-15(19-7-5-17(6-8-19)22-9-10-23-17)11-14-16(21)18-12-3-1-2-4-13(12)24-14/h1-4,11H,5-10H2,(H,18,21)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1809 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.84191	SlogP: 1.9802	Reactive groups: 0

Topological Properties
Globularity: 0.0381655	Sterimol/B1: 2.62089	Sterimol/B2: 3.64388	Sterimol/B3: 4.4123
Sterimol/B4: 5.4686	Sterimol/L: 18.0061

Surface and Volume Properties
Accessible surface: 563.428	Positive charged surface: 380.641	Negative charged surface: 182.787	Volume: 307.25
Hydrophobic surface: 434.097	Hydrophilic surface: 129.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.