MMsINC Database Search


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MMsINC code: MMs00605167

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)NCC(C)C

InChI:

InChI=1/C13H20N2O2S/c1-9(2)8-14-13(18)15-10-5-11(16-3)7-12(6-10)17-4/h5-7,9H,8H2,1-4H3,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8997 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -3.47634	SlogP: 2.6462	Reactive groups: 0

Topological Properties
Globularity: 0.039259	Sterimol/B1: 2.57504	Sterimol/B2: 4.30465	Sterimol/B3: 4.58232
Sterimol/B4: 4.79198	Sterimol/L: 16.3146

Surface and Volume Properties
Accessible surface: 525.272	Positive charged surface: 386.389	Negative charged surface: 138.884	Volume: 267.125
Hydrophobic surface: 381.527	Hydrophilic surface: 143.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.