MMsINC Database Search


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MMsINC code: MMs01515007

Type: Neutral
Formula: C₂₁H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)NNC(=C)c1ncccc1

InChI:

InChI=1/C21H20N4O4S/c1-15(18-10-5-6-13-22-18)23-24-21(26)16-8-7-9-17(14-16)30(27,28)25-19-11-3-4-12-20(19)29-2/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)=126.753 kcal/mol

Physical Properties
Molecular Weight: 424.481 g/mol	logS: -4.16498	SlogP: 2.7963	Reactive groups: 1

Topological Properties
Globularity: 0.0988135	Sterimol/B1: 2.12053	Sterimol/B2: 4.24967	Sterimol/B3: 7.006
Sterimol/B4: 7.59338	Sterimol/L: 18.0719

Surface and Volume Properties
Accessible surface: 680.498	Positive charged surface: 392.782	Negative charged surface: 287.717	Volume: 381.25
Hydrophobic surface: 495.796	Hydrophilic surface: 184.702

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.