MMsINC Database Search


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MMsINC code: MMs02072836

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OCC)cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H20N4O2S/c1-2-27-18-7-5-16(6-8-18)19-13-25-17(14-28-21(25)24-19)10-20(26)23-12-15-4-3-9-22-11-15/h3-9,11,13-14H,2,10,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9089 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -4.73452	SlogP: 4.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0212077	Sterimol/B1: 2.8139	Sterimol/B2: 3.15582	Sterimol/B3: 3.25654
Sterimol/B4: 10.4507	Sterimol/L: 20.0403

Surface and Volume Properties
Accessible surface: 694.93	Positive charged surface: 431.538	Negative charged surface: 263.392	Volume: 370.5
Hydrophobic surface: 567.627	Hydrophilic surface: 127.303

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.