MMsINC Database Search


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MMsINC code: MMs02614195

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c2c(cc1-c1cc(cnc1)-c1nc(nc(NCCCO)c1)C)cccc2

InChI:

InChI=1/C21H20N4OS/c1-14-24-18(11-21(25-14)23-7-4-8-26)16-9-17(13-22-12-16)20-10-15-5-2-3-6-19(15)27-20/h2-3,5-6,9-13,26H,4,7-8H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1082 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.41963	SlogP: 4.52302	Reactive groups: 0

Topological Properties
Globularity: 0.00483536	Sterimol/B1: 2.07094	Sterimol/B2: 2.37391	Sterimol/B3: 2.51199
Sterimol/B4: 8.94441	Sterimol/L: 21.2314

Surface and Volume Properties
Accessible surface: 671.562	Positive charged surface: 429.215	Negative charged surface: 231.225	Volume: 361.75
Hydrophobic surface: 534.721	Hydrophilic surface: 136.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.