MMsINC Database Search


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MMsINC code: MMs01634460

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1CO)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H18N2OS/c1-2-12-7-9-14(10-8-12)17-16(20)18-15-6-4-3-5-13(15)11-19/h3-10,19H,2,11H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.177 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -5.22885	SlogP: 3.81657	Reactive groups: 0

Topological Properties
Globularity: 0.0270341	Sterimol/B1: 2.38947	Sterimol/B2: 3.48015	Sterimol/B3: 4.68042
Sterimol/B4: 4.79548	Sterimol/L: 16.7038

Surface and Volume Properties
Accessible surface: 540.806	Positive charged surface: 334.631	Negative charged surface: 206.175	Volume: 281.125
Hydrophobic surface: 387.482	Hydrophilic surface: 153.324

Pharmacophoric Properties
Hydrogen bond donors: 3	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.