MMsINC Database Search


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MMsINC code: MMs02724435

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1ccccc1

InChI:

InChI=1/C18H18N4O4S2/c1-13-12-18(20-14(2)19-13)22-28(25,26)17-10-8-15(9-11-17)21-27(23,24)16-6-4-3-5-7-16/h3-12,21H,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2436 kcal/mol

Physical Properties
Molecular Weight: 418.498 g/mol	logS: -4.22836	SlogP: 2.69504	Reactive groups: 0

Topological Properties
Globularity: 0.109431	Sterimol/B1: 3.32338	Sterimol/B2: 4.30298	Sterimol/B3: 5.35754
Sterimol/B4: 6.0247	Sterimol/L: 17.5774

Surface and Volume Properties
Accessible surface: 635.415	Positive charged surface: 331.354	Negative charged surface: 304.06	Volume: 354.25
Hydrophobic surface: 442.933	Hydrophilic surface: 192.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.