MMsINC Database Search


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MMsINC code: MMs00249518

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)C

InChI:

InChI=1/C15H18N2O4S3/c1-11(15-3-2-10-22-15)16-23(18,19)13-6-8-14(9-7-13)24(20,21)17-12-4-5-12/h2-3,6-12,16-17H,4-5H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5276 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.515	SlogP: 2.3238	Reactive groups: 0

Topological Properties
Globularity: 0.076969	Sterimol/B1: 3.03557	Sterimol/B2: 3.86243	Sterimol/B3: 4.36674
Sterimol/B4: 5.73999	Sterimol/L: 18.4735

Surface and Volume Properties
Accessible surface: 598.625	Positive charged surface: 282.453	Negative charged surface: 316.172	Volume: 323.75
Hydrophobic surface: 383.027	Hydrophilic surface: 215.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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.