MMsINC Database Search


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MMsINC code: MMs01716251

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S₂

SMILES:

s1cc(nc1-c1cc(OC)c(OCC)cc1)CSc1ncnc2c1cccc2

InChI:

InChI=1/C21H19N3O2S2/c1-3-26-18-9-8-14(10-19(18)25-2)20-24-15(11-27-20)12-28-21-16-6-4-5-7-17(16)22-13-23-21/h4-11,13H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7285 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -7.37116	SlogP: 5.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0567096	Sterimol/B1: 2.53742	Sterimol/B2: 4.81774	Sterimol/B3: 4.98858
Sterimol/B4: 8.5033	Sterimol/L: 20.1279

Surface and Volume Properties
Accessible surface: 701.213	Positive charged surface: 445.939	Negative charged surface: 250.443	Volume: 375.25
Hydrophobic surface: 552.019	Hydrophilic surface: 149.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.