MMsINC Database Search


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MMsINC code: MMs01552042

Type: Neutral
Formula: C₁₇H₂₂N₄O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1)c1nccn1C

InChI:

InChI=1/C17H22N4O3S2/c1-20-11-8-18-17(20)25-13-16(22)19-14-6-5-7-15(12-14)26(23,24)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2619 kcal/mol

Physical Properties
Molecular Weight: 394.52 g/mol	logS: -4.17039	SlogP: 2.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0214354	Sterimol/B1: 3.38383	Sterimol/B2: 4.05951	Sterimol/B3: 4.50423
Sterimol/B4: 5.99067	Sterimol/L: 20.1039

Surface and Volume Properties
Accessible surface: 652.068	Positive charged surface: 448.504	Negative charged surface: 203.565	Volume: 352.125
Hydrophobic surface: 489.756	Hydrophilic surface: 162.312

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.