MMsINC Database Search


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MMsINC code: MMs00269392

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S₃

SMILES:

s1c2cc(OCC)ccc2nc1SCCNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C17H18N2O3S3/c1-2-22-13-8-9-15-16(12-13)24-17(19-15)23-11-10-18-25(20,21)14-6-4-3-5-7-14/h3-9,12,18H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9424 kcal/mol

Physical Properties
Molecular Weight: 394.54 g/mol	logS: -5.70304	SlogP: 3.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0305224	Sterimol/B1: 3.52288	Sterimol/B2: 4.11584	Sterimol/B3: 4.94031
Sterimol/B4: 5.39635	Sterimol/L: 21.1572

Surface and Volume Properties
Accessible surface: 655.959	Positive charged surface: 350.125	Negative charged surface: 305.834	Volume: 343.5
Hydrophobic surface: 483.951	Hydrophilic surface: 172.008

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.