MMsINC Database Search


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MMsINC code: MMs00912584

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₃

SMILES:

s1cccc1CSCCNS(=O)(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H18N2O3S3/c1-12(18)17-13-4-6-15(7-5-13)23(19,20)16-8-10-21-11-14-3-2-9-22-14/h2-7,9,16H,8,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1212 kcal/mol

Physical Properties
Molecular Weight: 370.518 g/mol	logS: -3.99876	SlogP: 3.1846	Reactive groups: 0

Topological Properties
Globularity: 0.0422031	Sterimol/B1: 2.86689	Sterimol/B2: 3.19303	Sterimol/B3: 4.13578
Sterimol/B4: 8.31111	Sterimol/L: 19.2294

Surface and Volume Properties
Accessible surface: 633.403	Positive charged surface: 333.526	Negative charged surface: 299.877	Volume: 324
Hydrophobic surface: 463.271	Hydrophilic surface: 170.132

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: no related molecules available.