MMsINC Database Search


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MMsINC code: MMs00882267

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S₂

SMILES:

s1cccc1CNC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C19H24N2O3S2/c22-19(20-14-17-5-4-12-25-17)16-10-8-15(9-11-16)13-21-26(23,24)18-6-2-1-3-7-18/h1-7,12,15-16,21H,8-11,13-14H2,(H,20,22)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5278 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -3.75873	SlogP: 3.4156	Reactive groups: 0

Topological Properties
Globularity: 0.125459	Sterimol/B1: 2.42178	Sterimol/B2: 3.2239	Sterimol/B3: 5.43549
Sterimol/B4: 9.19095	Sterimol/L: 15.7974

Surface and Volume Properties
Accessible surface: 653.265	Positive charged surface: 358.036	Negative charged surface: 295.229	Volume: 362.75
Hydrophobic surface: 544.068	Hydrophilic surface: 109.197

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.