MMsINC Database Search


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MMsINC code: MMs02159023

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(NCc1ccc(cc1)C)NCCO

InChI:

InChI=1/C11H16N2OS/c1-9-2-4-10(5-3-9)8-13-11(15)12-6-7-14/h2-5,14H,6-8H2,1H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3943 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.86025	SlogP: 1.21782	Reactive groups: 1

Topological Properties
Globularity: 0.0666645	Sterimol/B1: 2.92382	Sterimol/B2: 3.34197	Sterimol/B3: 3.98641
Sterimol/B4: 5.81982	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 477.395	Positive charged surface: 310.038	Negative charged surface: 167.357	Volume: 223.375
Hydrophobic surface: 330.084	Hydrophilic surface: 147.311

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.