MMsINC Database Search


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MMsINC code: MMs00445241

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)NCc2cccnc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H17N3O3S2/c1-13-5-2-3-7-16(13)21-18(22)17-9-15(12-25-17)26(23,24)20-11-14-6-4-8-19-10-14/h2-10,12,20H,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7795 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -3.66975	SlogP: 3.44872	Reactive groups: 0

Topological Properties
Globularity: 0.0700841	Sterimol/B1: 2.46681	Sterimol/B2: 3.3231	Sterimol/B3: 5.97881
Sterimol/B4: 6.63841	Sterimol/L: 19.1019

Surface and Volume Properties
Accessible surface: 631.189	Positive charged surface: 337.11	Negative charged surface: 294.079	Volume: 340.125
Hydrophobic surface: 496.618	Hydrophilic surface: 134.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.