MMsINC Database Search


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MMsINC code: MMs01990962

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(N)cc1

InChI:

InChI=1/C16H19N3O4S2/c17-14-6-8-16(9-7-14)25(22,23)19-12-10-18(11-13-19)24(20,21)15-4-2-1-3-5-15/h1-9H,10-13,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0869 kcal/mol

Physical Properties
Molecular Weight: 381.477 g/mol	logS: -2.87606	SlogP: 0.964	Reactive groups: 0

Topological Properties
Globularity: 0.0513598	Sterimol/B1: 3.62306	Sterimol/B2: 3.62459	Sterimol/B3: 3.63914
Sterimol/B4: 4.57287	Sterimol/L: 18.5637

Surface and Volume Properties
Accessible surface: 586.672	Positive charged surface: 327.652	Negative charged surface: 259.02	Volume: 325.125
Hydrophobic surface: 421.167	Hydrophilic surface: 165.505

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