MMsINC Database Search


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MMsINC code: MMs01860185

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1c2nc3c(nc2N(C1)CCc1ccccc1)cccc3

InChI:

InChI=1/C21H18N4O2S2/c26-29(27,19-11-6-14-28-19)25-15-24(13-12-16-7-2-1-3-8-16)20-21(25)23-18-10-5-4-9-17(18)22-20/h1-11,14H,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.907 kcal/mol

Physical Properties
Molecular Weight: 422.533 g/mol	logS: -4.62015	SlogP: 3.90677	Reactive groups: 0

Topological Properties
Globularity: 0.0668788	Sterimol/B1: 3.72061	Sterimol/B2: 3.98885	Sterimol/B3: 4.81361
Sterimol/B4: 8.18117	Sterimol/L: 17.5261

Surface and Volume Properties
Accessible surface: 659.755	Positive charged surface: 337.195	Negative charged surface: 322.56	Volume: 372.75
Hydrophobic surface: 555.581	Hydrophilic surface: 104.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.