MMsINC Database Search


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MMsINC code: MMs01150749

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S₂

SMILES:

s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H19N3O2S2/c1-14-7-8-18-16(11-14)24-21(26-18)28-13-19-23-17(12-27-19)20(25)22-10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2509 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -6.70972	SlogP: 5.12389	Reactive groups: 0

Topological Properties
Globularity: 0.0333833	Sterimol/B1: 2.55732	Sterimol/B2: 3.21042	Sterimol/B3: 4.45717
Sterimol/B4: 8.74657	Sterimol/L: 22.6903

Surface and Volume Properties
Accessible surface: 723.349	Positive charged surface: 393.748	Negative charged surface: 329.601	Volume: 375.375
Hydrophobic surface: 579.571	Hydrophilic surface: 143.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.