MMsINC Database Search


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MMsINC code: MMs02796997

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H20N2O4S3/c19-24(20,17-12-14-6-3-11-23-14)15-7-9-16(10-8-15)25(21,22)18-13-4-1-2-5-13/h3,6-11,13,17-18H,1-2,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0365421 kcal/mol

Physical Properties
Molecular Weight: 400.544 g/mol	logS: -3.59133	SlogP: 2.7139	Reactive groups: 0

Topological Properties
Globularity: 0.0650972	Sterimol/B1: 3.07516	Sterimol/B2: 3.53793	Sterimol/B3: 4.50183
Sterimol/B4: 5.98133	Sterimol/L: 19.3636

Surface and Volume Properties
Accessible surface: 631.735	Positive charged surface: 324.013	Negative charged surface: 307.723	Volume: 340.375
Hydrophobic surface: 472.695	Hydrophilic surface: 159.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.