MMsINC Database Search


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MMsINC code: MMs03127596

Type: Neutral
Formula: C₂₀H₁₄N₄O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N4O3S2/c21-12-15(20-22-16-4-1-2-5-17(16)23-20)19(25)13-7-9-14(10-8-13)24-29(26,27)18-6-3-11-28-18/h1-11,15,24H,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9601 kcal/mol

Physical Properties
Molecular Weight: 422.489 g/mol	logS: -5.64946	SlogP: 3.91528	Reactive groups: 0

Topological Properties
Globularity: 0.059929	Sterimol/B1: 3.68208	Sterimol/B2: 4.22192	Sterimol/B3: 4.90168
Sterimol/B4: 6.55054	Sterimol/L: 18.4594

Surface and Volume Properties
Accessible surface: 656.98	Positive charged surface: 286.383	Negative charged surface: 370.597	Volume: 358.875
Hydrophobic surface: 443.684	Hydrophilic surface: 213.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.