MMsINC Database Search


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MMsINC code: MMs01496759

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1c1ccccc1)C)c1cccc(OC)c1OC

InChI:

InChI=1/C21H22N2O4S/c1-13-17(20(24)27-4)18(15-11-8-12-16(25-2)19(15)26-3)22-21(28)23(13)14-9-6-5-7-10-14/h5-12,18H,1-4H3,(H,22,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.28 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.78977	SlogP: 3.6821	Reactive groups: 0

Topological Properties
Globularity: 0.139715	Sterimol/B1: 2.54117	Sterimol/B2: 3.91871	Sterimol/B3: 5.73627
Sterimol/B4: 6.36103	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 629.876	Positive charged surface: 435.655	Negative charged surface: 194.222	Volume: 372
Hydrophobic surface: 531.875	Hydrophilic surface: 98.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.