MMsINC Database Search


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MMsINC code: MMs00225836

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S=C(N(Cc1cc(OC)c(OC)cc1)Cc1cccnc1)NCc1occc1

InChI:

InChI=1/C21H23N3O3S/c1-25-19-8-7-16(11-20(19)26-2)14-24(15-17-5-3-9-22-12-17)21(28)23-13-18-6-4-10-27-18/h3-12H,13-15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.715 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.84981	SlogP: 4.5679	Reactive groups: 0

Topological Properties
Globularity: 0.110611	Sterimol/B1: 2.78099	Sterimol/B2: 4.32059	Sterimol/B3: 4.78966
Sterimol/B4: 9.05018	Sterimol/L: 16.7442

Surface and Volume Properties
Accessible surface: 667.635	Positive charged surface: 442.438	Negative charged surface: 225.197	Volume: 381
Hydrophobic surface: 552.608	Hydrophilic surface: 115.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.