MMsINC Database Search


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MMsINC code: MMs02614179

Type: Neutral
Formula: C₂₁H₁₇N₅S

SMILES:

s1c2c(cc1-c1cc(cnc1)-c1nc(nc(NCCC#N)c1)C)cccc2

InChI:

InChI=1/C21H17N5S/c1-14-25-18(11-21(26-14)24-8-4-7-22)16-9-17(13-23-12-16)20-10-15-5-2-3-6-19(15)27-20/h2-3,5-6,9-13H,4,8H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1768 kcal/mol

Physical Properties
Molecular Weight: 371.468 g/mol	logS: -5.67969	SlogP: 5.0543	Reactive groups: 0

Topological Properties
Globularity: 0.00426591	Sterimol/B1: 2.02346	Sterimol/B2: 2.3734	Sterimol/B3: 2.51196
Sterimol/B4: 9.62823	Sterimol/L: 20.1565

Surface and Volume Properties
Accessible surface: 658.22	Positive charged surface: 390.637	Negative charged surface: 256.461	Volume: 355.75
Hydrophobic surface: 491.175	Hydrophilic surface: 167.045

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.