MMsINC Database Search


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MMsINC code: MMs00720967

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(CCOCCOc1ccccc1C(C)(C)C)c1ncccn1

InChI:

InChI=1/C18H24N2O2S/c1-18(2,3)15-7-4-5-8-16(15)22-12-11-21-13-14-23-17-19-9-6-10-20-17/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1575 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -5.60437	SlogP: 3.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0918624	Sterimol/B1: 2.17468	Sterimol/B2: 3.49789	Sterimol/B3: 4.74314
Sterimol/B4: 8.10405	Sterimol/L: 18.0439

Surface and Volume Properties
Accessible surface: 625.164	Positive charged surface: 438.623	Negative charged surface: 186.541	Volume: 335.375
Hydrophobic surface: 509.698	Hydrophilic surface: 115.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.