MMsINC Database Search


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MMsINC code: MMs00648140

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

s1c2ncnc(SCC(=O)Nc3cc(OC)ccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C21H17N3O2S2/c1-26-16-9-5-8-15(10-16)24-19(25)12-27-20-17-11-18(14-6-3-2-4-7-14)28-21(17)23-13-22-20/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)=99.5945 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -8.32732	SlogP: 5.0977	Reactive groups: 0

Topological Properties
Globularity: 0.00994178	Sterimol/B1: 2.01067	Sterimol/B2: 3.87775	Sterimol/B3: 4.54001
Sterimol/B4: 7.65392	Sterimol/L: 22.2676

Surface and Volume Properties
Accessible surface: 678.205	Positive charged surface: 397.236	Negative charged surface: 275.824	Volume: 370.5
Hydrophobic surface: 524.916	Hydrophilic surface: 153.289

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.