MMsINC Database Search


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MMsINC code: MMs01071873

Type: Neutral
Formula: C₁₉H₁₆N₄O₃S₂

SMILES:

S(CC(=O)Nc1ccccc1)c1nc2-c3c(N(S(=O)(=O)c2cn1)C)cccc3

InChI:

InChI=1/C19H16N4O3S2/c1-23-15-10-6-5-9-14(15)18-16(28(23,25)26)11-20-19(22-18)27-12-17(24)21-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4678 kcal/mol

Physical Properties
Molecular Weight: 412.494 g/mol	logS: -6.39441	SlogP: 3.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0177221	Sterimol/B1: 2.2353	Sterimol/B2: 3.46789	Sterimol/B3: 4.7547
Sterimol/B4: 7.16126	Sterimol/L: 19.9463

Surface and Volume Properties
Accessible surface: 645.152	Positive charged surface: 365.42	Negative charged surface: 275.306	Volume: 354.875
Hydrophobic surface: 476.276	Hydrophilic surface: 168.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.