MMsINC Database Search


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MMsINC code: MMs03432347

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.135 kcal/mol

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

Topological Properties
Globularity: 0.111879	Sterimol/B1: 3.48001	Sterimol/B2: 3.49679	Sterimol/B3: 4.13802
Sterimol/B4: 8.39501	Sterimol/L: 17.4932

Surface and Volume Properties
Accessible surface: 634.536	Positive charged surface: 340.385	Negative charged surface: 294.151	Volume: 351.375
Hydrophobic surface: 513.603	Hydrophilic surface: 120.933

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.