MMsINC Database Search


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MMsINC code: MMs01604646

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(CC(=O)N1CCCC1=O)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2S/c25-19-12-7-13-23(19)20(26)15-27-21-22-14-18(16-8-3-1-4-9-16)24(21)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4789 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.41171	SlogP: 3.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0299647	Sterimol/B1: 3.23558	Sterimol/B2: 3.49257	Sterimol/B3: 3.79381
Sterimol/B4: 8.11577	Sterimol/L: 18.6633

Surface and Volume Properties
Accessible surface: 636.721	Positive charged surface: 396.096	Negative charged surface: 240.625	Volume: 352.25
Hydrophobic surface: 527.413	Hydrophilic surface: 109.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.