MMsINC Database Search


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MMsINC code: MMs01893115

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

S(SCC)(=O)(=O)c1ccc(NC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H18N2O3S2/c1-3-22-23(20,21)15-9-7-13(8-10-15)17-16(19)18-14-6-4-5-12(2)11-14/h4-11H,3H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8426 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -5.29767	SlogP: 4.08082	Reactive groups: 0

Topological Properties
Globularity: 0.0328389	Sterimol/B1: 2.84104	Sterimol/B2: 3.10565	Sterimol/B3: 4.05517
Sterimol/B4: 5.24889	Sterimol/L: 19.3426

Surface and Volume Properties
Accessible surface: 588.972	Positive charged surface: 324.124	Negative charged surface: 264.848	Volume: 312.375
Hydrophobic surface: 416.721	Hydrophilic surface: 172.251

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.