MMsINC Database Search


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MMsINC code: MMs01006076

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)NC(CC)C

InChI:

InChI=1/C18H22N4OS/c1-3-13(2)20-17(23)9-8-16-21-15-7-4-10-19-18(15)22(16)12-14-6-5-11-24-14/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1965 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.02961	SlogP: 3.65477	Reactive groups: 0

Topological Properties
Globularity: 0.0547583	Sterimol/B1: 2.7548	Sterimol/B2: 3.88391	Sterimol/B3: 4.26564
Sterimol/B4: 7.86355	Sterimol/L: 16.0364

Surface and Volume Properties
Accessible surface: 628.448	Positive charged surface: 401.113	Negative charged surface: 227.336	Volume: 337.375
Hydrophobic surface: 512.749	Hydrophilic surface: 115.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.