MMsINC Database Search


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MMsINC code: MMs00998186

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C15H18N2O3S2/c1-12(13-7-4-3-5-8-13)16-14(18)11-17(2)22(19,20)15-9-6-10-21-15/h3-10,12H,11H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8088 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.53113	SlogP: 2.3415	Reactive groups: 0

Topological Properties
Globularity: 0.122459	Sterimol/B1: 2.07742	Sterimol/B2: 4.13553	Sterimol/B3: 6.41332
Sterimol/B4: 6.80576	Sterimol/L: 14.6753

Surface and Volume Properties
Accessible surface: 563.047	Positive charged surface: 311.266	Negative charged surface: 251.781	Volume: 303.75
Hydrophobic surface: 461.827	Hydrophilic surface: 101.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.