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MMsINC code: MMs01569515

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1c2CCCc2cc1C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C16H18N2O3S2/c17-23(20,21)13-6-4-11(5-7-13)8-9-18-16(19)15-10-12-2-1-3-14(12)22-15/h4-7,10H,1-3,8-9H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.771 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -3.96725	SlogP: 1.85661	Reactive groups: 0

Topological Properties
Globularity: 0.0301145	Sterimol/B1: 2.42471	Sterimol/B2: 3.39106	Sterimol/B3: 4.10544
Sterimol/B4: 4.83299	Sterimol/L: 20.5559

Surface and Volume Properties
Accessible surface: 599.76	Positive charged surface: 351.673	Negative charged surface: 248.087	Volume: 309.625
Hydrophobic surface: 421.524	Hydrophilic surface: 178.236

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

MMs01569516
ENAMINE-ZINC04949672