MMsINC Database Search


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MMsINC code: MMs01644412

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(nc2c1cccc2)C)c1ccc(cc1)C#N

InChI:

InChI=1/C17H13N3O2S/c1-12-10-17(15-4-2-3-5-16(15)19-12)20-23(21,22)14-8-6-13(11-18)7-9-14/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8107 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -4.29958	SlogP: 3.2157	Reactive groups: 0

Topological Properties
Globularity: 0.31648	Sterimol/B1: 1.969	Sterimol/B2: 4.96386	Sterimol/B3: 5.66599
Sterimol/B4: 8.89929	Sterimol/L: 12.7796

Surface and Volume Properties
Accessible surface: 536.885	Positive charged surface: 261.786	Negative charged surface: 271.038	Volume: 290.25
Hydrophobic surface: 366.855	Hydrophilic surface: 170.03

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.