MMsINC Database Search


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MMsINC code: MMs01318005

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCC(OC)=O)cccc2

InChI:

InChI=1/C17H18N2O5S2/c1-24-15(20)10-18-17(21)14-9-12-5-2-3-6-13(12)11-19(14)26(22,23)16-7-4-8-25-16/h2-8,14H,9-11H2,1H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.438 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -3.79596	SlogP: 1.41927	Reactive groups: 1

Topological Properties
Globularity: 0.124512	Sterimol/B1: 3.95495	Sterimol/B2: 4.12346	Sterimol/B3: 4.57767
Sterimol/B4: 7.01119	Sterimol/L: 16.8991

Surface and Volume Properties
Accessible surface: 600.829	Positive charged surface: 363.04	Negative charged surface: 237.789	Volume: 334.75
Hydrophobic surface: 480.938	Hydrophilic surface: 119.891

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

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.