MMsINC Database Search


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MMsINC code: MMs01338595

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(O)ccc1)NCCOC

InChI:

InChI=1/C10H14N2O2S/c1-14-6-5-11-10(15)12-8-3-2-4-9(13)7-8/h2-4,7,13H,5-6H2,1H3,(H2,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.643 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -2.42552	SlogP: 1.325	Reactive groups: 0

Topological Properties
Globularity: 0.0396549	Sterimol/B1: 2.54748	Sterimol/B2: 2.95981	Sterimol/B3: 4.11986
Sterimol/B4: 4.83122	Sterimol/L: 15.0699

Surface and Volume Properties
Accessible surface: 460.713	Positive charged surface: 324.742	Negative charged surface: 135.971	Volume: 213.25
Hydrophobic surface: 315.853	Hydrophilic surface: 144.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.