MMsINC Database Search


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MMsINC code: MMs00735159

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1)NCCOCC

InChI:

InChI=1/C11H16N2OS/c1-2-14-9-8-12-11(15)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4047 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -3.11468	SlogP: 2.0095	Reactive groups: 0

Topological Properties
Globularity: 0.0655129	Sterimol/B1: 2.3293	Sterimol/B2: 2.39647	Sterimol/B3: 4.44932
Sterimol/B4: 5.52694	Sterimol/L: 15.8229

Surface and Volume Properties
Accessible surface: 478.139	Positive charged surface: 321.18	Negative charged surface: 156.959	Volume: 224.375
Hydrophobic surface: 361.384	Hydrophilic surface: 116.755

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.