MMsINC Database Search


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MMsINC code: MMs03515333

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

s1cc(nc1NC(=O)CCCC)-c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C20H20N4O2S/c1-2-3-9-18(25)24-20-23-17(13-27-20)14-6-4-8-16(11-14)22-19(26)15-7-5-10-21-12-15/h4-8,10-13H,2-3,9H2,1H3,(H,22,26)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4664 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.40494	SlogP: 4.5861	Reactive groups: 0

Topological Properties
Globularity: 0.0124025	Sterimol/B1: 2.73302	Sterimol/B2: 2.87623	Sterimol/B3: 5.29529
Sterimol/B4: 7.82827	Sterimol/L: 19.4847

Surface and Volume Properties
Accessible surface: 677.903	Positive charged surface: 433.669	Negative charged surface: 244.234	Volume: 356.25
Hydrophobic surface: 535.987	Hydrophilic surface: 141.916

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.