MMsINC Database Search


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MMsINC code: MMs00740278

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(Nc1cc(OC)ccc1)NCCC

InChI:

InChI=1/C11H16N2OS/c1-3-7-12-11(15)13-9-5-4-6-10(8-9)14-2/h4-6,8H,3,7H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8094 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -3.22419	SlogP: 2.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0289183	Sterimol/B1: 2.56681	Sterimol/B2: 3.24928	Sterimol/B3: 3.61252
Sterimol/B4: 4.20217	Sterimol/L: 16.4028

Surface and Volume Properties
Accessible surface: 467.219	Positive charged surface: 324.667	Negative charged surface: 142.552	Volume: 223.75
Hydrophobic surface: 342.687	Hydrophilic surface: 124.532

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.