MMsINC Database Search


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MMsINC code: MMs00142662

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccccc1OCC

InChI:

InChI=1/C21H22N2O3S/c1-3-25-17-12-8-7-11-16(17)19-18(14(2)22-21(27)23-19)20(24)26-13-15-9-5-4-6-10-15/h4-12,19H,3,13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6867 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.87969	SlogP: 3.9834	Reactive groups: 0

Topological Properties
Globularity: 0.141648	Sterimol/B1: 2.57315	Sterimol/B2: 4.4869	Sterimol/B3: 6.13266
Sterimol/B4: 6.52384	Sterimol/L: 15.291

Surface and Volume Properties
Accessible surface: 599.792	Positive charged surface: 359.743	Negative charged surface: 240.05	Volume: 367.25
Hydrophobic surface: 452.358	Hydrophilic surface: 147.434

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.