MMsINC Database Search


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MMsINC code: MMs00997863

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1ccc(nc1)C

InChI:

InChI=1/C16H19N3O3S2/c1-12-6-7-14(10-17-12)18-16(20)13-4-2-8-19(11-13)24(21,22)15-5-3-9-23-15/h3,5-7,9-10,13H,2,4,8,11H2,1H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3747 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -2.62399	SlogP: 2.49092	Reactive groups: 0

Topological Properties
Globularity: 0.0954445	Sterimol/B1: 4.08976	Sterimol/B2: 4.43708	Sterimol/B3: 4.82541
Sterimol/B4: 5.38429	Sterimol/L: 16.9154

Surface and Volume Properties
Accessible surface: 592.537	Positive charged surface: 346.98	Negative charged surface: 245.557	Volume: 320.375
Hydrophobic surface: 486.959	Hydrophilic surface: 105.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.