MMsINC Database Search


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MMsINC code: MMs00444687

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5731 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -3.58486	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0505336	Sterimol/B1: 2.82702	Sterimol/B2: 2.94219	Sterimol/B3: 4.53245
Sterimol/B4: 6.78624	Sterimol/L: 18.9899

Surface and Volume Properties
Accessible surface: 618.48	Positive charged surface: 355.733	Negative charged surface: 262.747	Volume: 340.875
Hydrophobic surface: 509.438	Hydrophilic surface: 109.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.