MMsINC Database Search


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MMsINC code: MMs00223355

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccccc1OC)NCC

InChI:

InChI=1/C22H25N3O3S/c1-4-23-22(29)25(13-16-7-5-6-8-20(16)28-3)14-17-11-15-9-10-18(27-2)12-19(15)24-21(17)26/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7018 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -5.78203	SlogP: 3.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0885508	Sterimol/B1: 2.41532	Sterimol/B2: 3.19708	Sterimol/B3: 5.56723
Sterimol/B4: 10.8095	Sterimol/L: 17.8312

Surface and Volume Properties
Accessible surface: 666.452	Positive charged surface: 460.695	Negative charged surface: 205.757	Volume: 394.75
Hydrophobic surface: 528.34	Hydrophilic surface: 138.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.