MMsINC Database Search


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MMsINC code: MMs01471632

Type: Tautomer
Formula: C₁₈H₂₂N₂O₃S

SMILES:

s1cccc1CN(CC(=O)Nc1ccc(cc1)C(OCCC)=O)C

InChI:

InChI=1/C18H22N2O3S/c1-3-10-23-18(22)14-6-8-15(9-7-14)19-17(21)13-20(2)12-16-5-4-11-24-16/h4-9,11H,3,10,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4521 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.97014	SlogP: 3.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0273088	Sterimol/B1: 3.30872	Sterimol/B2: 3.44557	Sterimol/B3: 3.88368
Sterimol/B4: 4.75727	Sterimol/L: 21.8468

Surface and Volume Properties
Accessible surface: 647.41	Positive charged surface: 417.315	Negative charged surface: 230.095	Volume: 338.875
Hydrophobic surface: 542.693	Hydrophilic surface: 104.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01471631
ENAMINE-ZINC03491578