MMsINC Database Search


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MMsINC code: MMs00445258

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₃

SMILES:

s1cc(S(=O)(=O)N2CCSCC2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H18N2O3S3/c1-12-4-2-3-5-14(12)17-16(19)15-10-13(11-23-15)24(20,21)18-6-8-22-9-7-18/h2-5,10-11H,6-9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8586 kcal/mol

Physical Properties
Molecular Weight: 382.529 g/mol	logS: -4.37629	SlogP: 3.04632	Reactive groups: 0

Topological Properties
Globularity: 0.0501085	Sterimol/B1: 2.26308	Sterimol/B2: 2.93742	Sterimol/B3: 5.04077
Sterimol/B4: 6.49853	Sterimol/L: 17.7963

Surface and Volume Properties
Accessible surface: 596.78	Positive charged surface: 321.141	Negative charged surface: 275.638	Volume: 327.375
Hydrophobic surface: 468.516	Hydrophilic surface: 128.264

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.