MMsINC Database Search


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MMsINC code: MMs02133691

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S(=O)(=O)(\C(=C\c1cc(C#N)c(N(C)C)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C18H15N3O2S/c1-21(2)18-9-8-14(10-15(18)12-19)11-17(13-20)24(22,23)16-6-4-3-5-7-16/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.211 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.52055	SlogP: 2.96267	Reactive groups: 0

Topological Properties
Globularity: 0.0894505	Sterimol/B1: 2.25324	Sterimol/B2: 3.53622	Sterimol/B3: 6.14065
Sterimol/B4: 6.27624	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 579.953	Positive charged surface: 315.771	Negative charged surface: 264.182	Volume: 315.125
Hydrophobic surface: 409.362	Hydrophilic surface: 170.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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.