MMsINC Database Search


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MMsINC code: MMs02054182

Type: Neutral
Formula: C₁₇H₁₅NO₃S₂

SMILES:

s1c2c(cc(NC(=O)CS(=O)(=O)c3ccc(cc3)C)cc2)cc1

InChI:

InChI=1/C17H15NO3S2/c1-12-2-5-15(6-3-12)23(20,21)11-17(19)18-14-4-7-16-13(10-14)8-9-22-16/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2203 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -5.49635	SlogP: 3.62212	Reactive groups: 0

Topological Properties
Globularity: 0.030435	Sterimol/B1: 2.77368	Sterimol/B2: 3.2413	Sterimol/B3: 4.35885
Sterimol/B4: 5.07981	Sterimol/L: 19.6498

Surface and Volume Properties
Accessible surface: 584.086	Positive charged surface: 283.569	Negative charged surface: 295.064	Volume: 304.25
Hydrophobic surface: 489.288	Hydrophilic surface: 94.798

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.