MMsINC Database Search


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MMsINC code: MMs02610231

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)C

InChI:

InChI=1/C21H18N4OS/c1-14-23-19(15-10-16(13-22-12-15)20-4-3-9-27-20)11-21(24-14)25-17-5-7-18(26-2)8-6-17/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5745 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -5.44796	SlogP: 5.32772	Reactive groups: 0

Topological Properties
Globularity: 0.0101453	Sterimol/B1: 1.969	Sterimol/B2: 2.54051	Sterimol/B3: 3.3407
Sterimol/B4: 7.63776	Sterimol/L: 21.7259

Surface and Volume Properties
Accessible surface: 642.639	Positive charged surface: 398.1	Negative charged surface: 239.88	Volume: 354.5
Hydrophobic surface: 567.506	Hydrophilic surface: 75.133

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.