MMsINC Database Search


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MMsINC code: MMs00213964

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

s1cc(c2c1ncnc2SCC(=O)Nc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2S2/c1-26-16-9-5-8-15(10-16)24-18(25)12-28-21-19-17(14-6-3-2-4-7-14)11-27-20(19)22-13-23-21/h2-11,13H,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.548 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -8.35852	SlogP: 5.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0309011	Sterimol/B1: 2.47239	Sterimol/B2: 3.90018	Sterimol/B3: 5.96001
Sterimol/B4: 6.41783	Sterimol/L: 19.4436

Surface and Volume Properties
Accessible surface: 650.295	Positive charged surface: 401.433	Negative charged surface: 243.722	Volume: 367.125
Hydrophobic surface: 521.436	Hydrophilic surface: 128.859

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.