MMsINC Database Search


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MMsINC code: MMs00445244

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2cccnc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15N3O3S2/c1-12-5-2-3-7-15(12)19-17(21)16-9-14(11-24-16)25(22,23)20-13-6-4-8-18-10-13/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9719 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -3.72571	SlogP: 3.50462	Reactive groups: 0

Topological Properties
Globularity: 0.125334	Sterimol/B1: 2.28006	Sterimol/B2: 4.18473	Sterimol/B3: 6.17724
Sterimol/B4: 6.49685	Sterimol/L: 15.0653

Surface and Volume Properties
Accessible surface: 592.436	Positive charged surface: 310.665	Negative charged surface: 281.771	Volume: 321
Hydrophobic surface: 462.514	Hydrophilic surface: 129.922

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.