MMsINC Database Search


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MMsINC code: MMs01015580

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)CC)c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C19H22N4OS/c1-4-13-8-6-7-12(3)17(13)23-18(24)16(5-2)25-19-21-14-9-10-20-11-15(14)22-19/h6-11,16H,4-5H2,1-3H3,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.238 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -5.53115	SlogP: 4.33809	Reactive groups: 0

Topological Properties
Globularity: 0.098445	Sterimol/B1: 3.6927	Sterimol/B2: 3.96508	Sterimol/B3: 6.05963
Sterimol/B4: 6.65446	Sterimol/L: 15.1635

Surface and Volume Properties
Accessible surface: 596.406	Positive charged surface: 399.673	Negative charged surface: 196.733	Volume: 344
Hydrophobic surface: 456.439	Hydrophilic surface: 139.967

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01015581
CHEMDIV-ZINC06752378