MMsINC Database Search


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MMsINC code: MMs01757657

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1cccc1C(=O)Nc1ccc(N2CCN(S(=O)(=O)C)CC2)cc1

InChI:

InChI=1/C16H19N3O3S2/c1-24(21,22)19-10-8-18(9-11-19)14-6-4-13(5-7-14)17-16(20)15-3-2-12-23-15/h2-7,12H,8-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.779 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -3.12183	SlogP: 2.082	Reactive groups: 0

Topological Properties
Globularity: 0.046026	Sterimol/B1: 2.05394	Sterimol/B2: 2.38641	Sterimol/B3: 5.41643
Sterimol/B4: 5.72916	Sterimol/L: 19.0714

Surface and Volume Properties
Accessible surface: 592.679	Positive charged surface: 322.189	Negative charged surface: 270.49	Volume: 323
Hydrophobic surface: 472.085	Hydrophilic surface: 120.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.