MMsINC Database Search


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MMsINC code: MMs03943045

Type: Neutral
Formula: C₁₄H₁₇NO₃S₂

SMILES:

s1cccc1CNS(=O)(=O)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C14H17NO3S2/c1-3-18-14-7-6-13(9-11(14)2)20(16,17)15-10-12-5-4-8-19-12/h4-9,15H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2497 kcal/mol

Physical Properties
Molecular Weight: 311.426 g/mol	logS: -3.33549	SlogP: 3.20012	Reactive groups: 0

Topological Properties
Globularity: 0.120123	Sterimol/B1: 2.97422	Sterimol/B2: 3.83625	Sterimol/B3: 5.25426
Sterimol/B4: 6.28022	Sterimol/L: 16.9546

Surface and Volume Properties
Accessible surface: 555.07	Positive charged surface: 297.398	Negative charged surface: 257.672	Volume: 281.25
Hydrophobic surface: 445.919	Hydrophilic surface: 109.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.