MMsINC Database Search


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MMsINC code: MMs01272102

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H19N3O3S/c24-20(19-12-7-15-5-1-2-6-18(15)22-19)21-16-8-10-17(11-9-16)27(25,26)23-13-3-4-14-23/h1-2,5-12H,3-4,13-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7872 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.56227	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 0.049626	Sterimol/B1: 3.50395	Sterimol/B2: 3.83974	Sterimol/B3: 4.78383
Sterimol/B4: 5.69004	Sterimol/L: 19.3771

Surface and Volume Properties
Accessible surface: 626.882	Positive charged surface: 369.552	Negative charged surface: 252.205	Volume: 347.25
Hydrophobic surface: 504.011	Hydrophilic surface: 122.871

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.