MMsINC Database Search


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MMsINC code: MMs02924031

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S=C(NC(C)c1cc(OC)ccc1OC)NCCOC

InChI:

InChI=1/C14H22N2O3S/c1-10(16-14(20)15-7-8-17-2)12-9-11(18-3)5-6-13(12)19-4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,16,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1525 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.15948	SlogP: 1.9708	Reactive groups: 1

Topological Properties
Globularity: 0.0671689	Sterimol/B1: 2.27406	Sterimol/B2: 3.16536	Sterimol/B3: 5.51373
Sterimol/B4: 8.48735	Sterimol/L: 15.2741

Surface and Volume Properties
Accessible surface: 580.835	Positive charged surface: 451.092	Negative charged surface: 129.743	Volume: 293
Hydrophobic surface: 463.295	Hydrophilic surface: 117.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.