MMsINC Database Search


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MMsINC code: MMs00917819

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(C)C

InChI:

InChI=1/C16H20N2O3S2/c1-12(2)17-16(19)14(11-13-7-4-3-5-8-13)18-23(20,21)15-9-6-10-22-15/h3-10,12,14,18H,11H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2063 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.84423	SlogP: 2.16227	Reactive groups: 0

Topological Properties
Globularity: 0.171236	Sterimol/B1: 3.52393	Sterimol/B2: 3.70259	Sterimol/B3: 5.17852
Sterimol/B4: 5.60588	Sterimol/L: 14.3153

Surface and Volume Properties
Accessible surface: 551.985	Positive charged surface: 310.466	Negative charged surface: 241.52	Volume: 324.125
Hydrophobic surface: 413.251	Hydrophilic surface: 138.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.