MMsINC Database Search


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MMsINC code: MMs01048823

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)N)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C16H19N3O2S/c17-15(20)11-22-14-9-19(13-6-2-1-5-12(13)14)10-16(21)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8,10-11H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7777 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.48771	SlogP: 2.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0587001	Sterimol/B1: 2.44646	Sterimol/B2: 3.21721	Sterimol/B3: 3.55109
Sterimol/B4: 9.86397	Sterimol/L: 15.7379

Surface and Volume Properties
Accessible surface: 574.828	Positive charged surface: 372.996	Negative charged surface: 195.989	Volume: 302.5
Hydrophobic surface: 399.762	Hydrophilic surface: 175.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.