MMsINC Database Search


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MMsINC code: MMs02790208

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2S/c1-16-7-10-19(11-8-16)27(25,26)23-18-9-12-21-20(13-18)22-15-24(21)14-17-5-3-2-4-6-17/h2-13,15,23H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4568 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.60225	SlogP: 4.46022	Reactive groups: 0

Topological Properties
Globularity: 0.0843657	Sterimol/B1: 2.2888	Sterimol/B2: 2.83037	Sterimol/B3: 4.90726
Sterimol/B4: 7.92752	Sterimol/L: 17.2836

Surface and Volume Properties
Accessible surface: 624.72	Positive charged surface: 352.819	Negative charged surface: 271.901	Volume: 354.25
Hydrophobic surface: 505.697	Hydrophilic surface: 119.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.