MMsINC Database Search


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MMsINC code: MMs01514983

Type: Neutral
Formula: C₂₁H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)NNC(=C)c1cccnc1

InChI:

InChI=1/C21H20N4O4S/c1-15(17-6-4-12-22-14-17)23-24-21(26)16-5-3-7-20(13-16)30(27,28)25-18-8-10-19(29-2)11-9-18/h3-14,23,25H,1H2,2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.84 kcal/mol

Physical Properties
Molecular Weight: 424.481 g/mol	logS: -4.01206	SlogP: 2.7963	Reactive groups: 1

Topological Properties
Globularity: 0.0610296	Sterimol/B1: 2.45078	Sterimol/B2: 4.12535	Sterimol/B3: 4.65612
Sterimol/B4: 8.7172	Sterimol/L: 20.821

Surface and Volume Properties
Accessible surface: 684.331	Positive charged surface: 402.881	Negative charged surface: 281.45	Volume: 381.5
Hydrophobic surface: 487.609	Hydrophilic surface: 196.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.