MMsINC Database Search


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MMsINC code: MMs03432376

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(n1cc(cc1)C(n1ccnc1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H19N3O2S/c1-17-7-9-18(10-8-17)21(23-14-12-22-16-23)19-11-13-24(15-19)27(25,26)20-5-3-2-4-6-20/h2-16,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.84 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.27701	SlogP: 3.96322	Reactive groups: 0

Topological Properties
Globularity: 0.155767	Sterimol/B1: 2.15566	Sterimol/B2: 3.64707	Sterimol/B3: 4.37924
Sterimol/B4: 10.2371	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 636.398	Positive charged surface: 340.094	Negative charged surface: 296.303	Volume: 355.625
Hydrophobic surface: 514.201	Hydrophilic surface: 122.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.