MMsINC Database Search


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MMsINC code: MMs03634365

Type: Neutral
Formula: C₁₈H₁₄N₄O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14N4O3S2/c23-17(21-18-19-14-8-3-4-9-15(14)20-18)12-6-1-2-7-13(12)22-27(24,25)16-10-5-11-26-16/h1-11,22H,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4151 kcal/mol

Physical Properties
Molecular Weight: 398.467 g/mol	logS: -6.00316	SlogP: 3.6775	Reactive groups: 0

Topological Properties
Globularity: 0.103509	Sterimol/B1: 2.37917	Sterimol/B2: 4.18563	Sterimol/B3: 4.83921
Sterimol/B4: 8.73589	Sterimol/L: 16.1778

Surface and Volume Properties
Accessible surface: 604.007	Positive charged surface: 294.069	Negative charged surface: 309.938	Volume: 332.5
Hydrophobic surface: 451.531	Hydrophilic surface: 152.476

Pharmacophoric Properties
Hydrogen bond donors: 4	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.