MMsINC Database Search


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MMsINC code: MMs01236074

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

s1c(C(=O)Nc2cccnc2)c(nc1Nc1ccc(OCC)cc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O2S/c1-2-29-19-12-10-17(11-13-19)26-23-27-20(16-7-4-3-5-8-16)21(30-23)22(28)25-18-9-6-14-24-15-18/h3-15H,2H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.514 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -6.11411	SlogP: 5.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0369126	Sterimol/B1: 3.25369	Sterimol/B2: 3.59435	Sterimol/B3: 5.74863
Sterimol/B4: 7.80948	Sterimol/L: 18.4793

Surface and Volume Properties
Accessible surface: 712.209	Positive charged surface: 455.252	Negative charged surface: 256.958	Volume: 388.75
Hydrophobic surface: 601.468	Hydrophilic surface: 110.741

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.