MMsINC Database Search


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MMsINC code: MMs02202020

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S1C(=NNC(c2ccc(OCC)cc2)=C1C)c1ccccc1

InChI:

InChI=1/C18H18N2OS/c1-3-21-16-11-9-14(10-12-16)17-13(2)22-18(20-19-17)15-7-5-4-6-8-15/h4-12,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.017 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.87259	SlogP: 4.472	Reactive groups: 0

Topological Properties
Globularity: 0.0366547	Sterimol/B1: 2.51168	Sterimol/B2: 3.58786	Sterimol/B3: 4.26979
Sterimol/B4: 4.94943	Sterimol/L: 19.2635

Surface and Volume Properties
Accessible surface: 573.297	Positive charged surface: 331.566	Negative charged surface: 241.731	Volume: 304.75
Hydrophobic surface: 472.413	Hydrophilic surface: 100.884

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.