MMsINC Database Search


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MMsINC code: MMs00675927

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)c1ccccc1)c1cc(OCC)ccc1

InChI:

InChI=1/C21H22N2O3S/c1-3-25-16-12-8-11-15(13-16)19-17(20(24)26-4-2)18(22-21(27)23-19)14-9-6-5-7-10-14/h5-13,19H,3-4H2,1-2H3,(H2,22,23,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.908 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -6.19954	SlogP: 3.674	Reactive groups: 0

Topological Properties
Globularity: 0.109088	Sterimol/B1: 3.73914	Sterimol/B2: 4.1984	Sterimol/B3: 4.58722
Sterimol/B4: 7.97067	Sterimol/L: 16.8266

Surface and Volume Properties
Accessible surface: 622.937	Positive charged surface: 379.936	Negative charged surface: 243.001	Volume: 364.625
Hydrophobic surface: 455.615	Hydrophilic surface: 167.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.