MMsINC Database Search


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MMsINC code: MMs01100406

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C)N(CCO)CCO

InChI:

InChI=1/C12H18N2O2S/c1-10-2-4-11(5-3-10)13-12(17)14(6-8-15)7-9-16/h2-5,15-16H,6-9H2,1H3,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8659 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.84462	SlogP: 0.97842	Reactive groups: 0

Topological Properties
Globularity: 0.114606	Sterimol/B1: 3.36809	Sterimol/B2: 4.01355	Sterimol/B3: 4.11809
Sterimol/B4: 4.88062	Sterimol/L: 13.6086

Surface and Volume Properties
Accessible surface: 488.007	Positive charged surface: 340.186	Negative charged surface: 147.821	Volume: 249
Hydrophobic surface: 352.637	Hydrophilic surface: 135.37

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.