MMsINC Database Search


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MMsINC code: MMs00218096

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C21H19N3O3S/c1-26-14-6-3-12(4-7-14)11-23-20(25)19-18(22)16-9-13-5-8-15(27-2)10-17(13)24-21(16)28-19/h3-10H,11,22H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4854 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.12694	SlogP: 4.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0216784	Sterimol/B1: 2.21851	Sterimol/B2: 2.8085	Sterimol/B3: 4.65265
Sterimol/B4: 7.95141	Sterimol/L: 21.4456

Surface and Volume Properties
Accessible surface: 668.163	Positive charged surface: 424.875	Negative charged surface: 232.008	Volume: 360.375
Hydrophobic surface: 527.926	Hydrophilic surface: 140.237

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.