MMsINC Database Search


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MMsINC code: MMs02796989

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C14H16N2O4S3/c17-22(18,15-10-12-2-1-9-21-12)13-5-7-14(8-6-13)23(19,20)16-11-3-4-11/h1-2,5-9,11,15-16H,3-4,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.34094 kcal/mol

Physical Properties
Molecular Weight: 372.49 g/mol	logS: -3.18779	SlogP: 1.9337	Reactive groups: 0

Topological Properties
Globularity: 0.0714749	Sterimol/B1: 3.09484	Sterimol/B2: 3.46951	Sterimol/B3: 4.61672
Sterimol/B4: 5.97402	Sterimol/L: 18.4366

Surface and Volume Properties
Accessible surface: 597.842	Positive charged surface: 275.447	Negative charged surface: 322.395	Volume: 309.375
Hydrophobic surface: 387.418	Hydrophilic surface: 210.424

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.