MMsINC Database Search


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MMsINC code: MMs01604899

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

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

InChI:

InChI=1/C17H23N3OS/c1-13(2)9-10-18-16(21)12-22-17-19-11-15(20(17)3)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8036 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -5.63342	SlogP: 3.7007	Reactive groups: 0

Topological Properties
Globularity: 0.0136026	Sterimol/B1: 2.30238	Sterimol/B2: 3.42736	Sterimol/B3: 3.95117
Sterimol/B4: 4.7753	Sterimol/L: 21.4327

Surface and Volume Properties
Accessible surface: 612.269	Positive charged surface: 418.391	Negative charged surface: 193.878	Volume: 320.5
Hydrophobic surface: 466.717	Hydrophilic surface: 145.552

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.