MMsINC Database Search


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MMsINC code: MMs01077955

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H18N4O4S2/c1-14-11-12-19-18(20-14)22-28(25,26)17-9-7-16(8-10-17)21-27(23,24)13-15-5-3-2-4-6-15/h2-12,21H,13H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7867 kcal/mol

Physical Properties
Molecular Weight: 418.498 g/mol	logS: -4.47059	SlogP: 2.79412	Reactive groups: 0

Topological Properties
Globularity: 0.0663852	Sterimol/B1: 2.6662	Sterimol/B2: 3.48429	Sterimol/B3: 4.84937
Sterimol/B4: 6.89172	Sterimol/L: 19.7276

Surface and Volume Properties
Accessible surface: 651.068	Positive charged surface: 362.944	Negative charged surface: 288.124	Volume: 356.5
Hydrophobic surface: 464.655	Hydrophilic surface: 186.413

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.