MMsINC Database Search


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MMsINC code: MMs00553564

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S\1C=C(N(CCCO)/C/1=N\c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2OS/c21-13-7-12-20-17(15-8-3-1-4-9-15)14-22-18(20)19-16-10-5-2-6-11-16/h1-6,8-11,14,21H,7,12-13H2/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4777 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.28197	SlogP: 4.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0939409	Sterimol/B1: 3.38011	Sterimol/B2: 3.80885	Sterimol/B3: 3.94751
Sterimol/B4: 7.02781	Sterimol/L: 16.3688

Surface and Volume Properties
Accessible surface: 557.633	Positive charged surface: 333.512	Negative charged surface: 224.121	Volume: 305
Hydrophobic surface: 460.073	Hydrophilic surface: 97.56

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.