MMsINC Database Search


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MMsINC code: MMs00170086

Type: Neutral
Formula: C₂₁H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H18N4O3S/c1-15(26)22-17-9-11-19(12-10-17)29(27,28)24-18-7-5-16(6-8-18)20-14-25-13-3-2-4-21(25)23-20/h2-14,24H,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2073 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -4.88219	SlogP: 3.8068	Reactive groups: 0

Topological Properties
Globularity: 0.0887934	Sterimol/B1: 2.0804	Sterimol/B2: 3.76013	Sterimol/B3: 4.17137
Sterimol/B4: 10.3923	Sterimol/L: 17.158

Surface and Volume Properties
Accessible surface: 665.363	Positive charged surface: 358.536	Negative charged surface: 306.827	Volume: 364
Hydrophobic surface: 503.94	Hydrophilic surface: 161.423

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.