MMsINC Database Search


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MMsINC code: MMs00120377

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S=C(N(CCO)c1ccc(cc1)C)Nc1ccccc1

InChI:

InChI=1/C16H18N2OS/c1-13-7-9-15(10-8-13)18(11-12-19)16(20)17-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.614 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.87102	SlogP: 3.19072	Reactive groups: 0

Topological Properties
Globularity: 0.10402	Sterimol/B1: 2.84246	Sterimol/B2: 3.67296	Sterimol/B3: 3.84846
Sterimol/B4: 7.08545	Sterimol/L: 15.4291

Surface and Volume Properties
Accessible surface: 526.519	Positive charged surface: 332.207	Negative charged surface: 194.313	Volume: 283
Hydrophobic surface: 444.601	Hydrophilic surface: 81.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.