MMsINC Database Search


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MMsINC code: MMs03739138

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₃

SMILES:

s1cccc1CSCC(=O)Nc1cc(S(=O)(=O)N)ccc1C

InChI:

InChI=1/C14H16N2O3S3/c1-10-4-5-12(22(15,18)19)7-13(10)16-14(17)9-20-8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4104 kcal/mol

Physical Properties
Molecular Weight: 356.491 g/mol	logS: -4.5405	SlogP: 2.84222	Reactive groups: 0

Topological Properties
Globularity: 0.0371227	Sterimol/B1: 2.02807	Sterimol/B2: 2.88735	Sterimol/B3: 4.07739
Sterimol/B4: 8.96604	Sterimol/L: 16.8595

Surface and Volume Properties
Accessible surface: 594.712	Positive charged surface: 306.311	Negative charged surface: 288.401	Volume: 302.875
Hydrophobic surface: 395.117	Hydrophilic surface: 199.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03739139
PUBCHEM-ZINC06449882