MMsINC Database Search


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MMsINC code: MMs01604955

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

S(CC(=O)NC(C(C)C)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H23N3OS/c1-12(2)13(3)19-16(21)11-22-17-18-10-15(20(17)4)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9715 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -5.13196	SlogP: 3.6991	Reactive groups: 0

Topological Properties
Globularity: 0.025497	Sterimol/B1: 3.37745	Sterimol/B2: 3.89858	Sterimol/B3: 3.9398
Sterimol/B4: 4.21772	Sterimol/L: 20.0703

Surface and Volume Properties
Accessible surface: 598.236	Positive charged surface: 399.389	Negative charged surface: 198.847	Volume: 322.375
Hydrophobic surface: 453.387	Hydrophilic surface: 144.849

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