MMsINC Database Search


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MMsINC code: MMs00209005

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)c1ccccc1

InChI:

InChI=1/C18H18N4O4S2/c1-13-12-14(2)20-18(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)=8.19492 kcal/mol

Physical Properties
Molecular Weight: 418.498 g/mol	logS: -4.83994	SlogP: 2.69504	Reactive groups: 0

Topological Properties
Globularity: 0.0929541	Sterimol/B1: 2.19955	Sterimol/B2: 3.33256	Sterimol/B3: 5.23177
Sterimol/B4: 7.9894	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 630.704	Positive charged surface: 331.085	Negative charged surface: 299.618	Volume: 355.625
Hydrophobic surface: 440.623	Hydrophilic surface: 190.081

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.