MMsINC Database Search


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MMsINC code: MMs01660130

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N(c1ncccc1)c1ncccc1

InChI:

InChI=1/C21H20N4O3S/c26-21(25(19-7-1-3-13-22-19)20-8-2-4-14-23-20)17-9-11-18(12-10-17)29(27,28)24-15-5-6-16-24/h1-4,7-14H,5-6,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.278 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -3.64492	SlogP: 3.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0801667	Sterimol/B1: 3.07293	Sterimol/B2: 3.40803	Sterimol/B3: 5.40248
Sterimol/B4: 8.32316	Sterimol/L: 17.6072

Surface and Volume Properties
Accessible surface: 638.183	Positive charged surface: 408.861	Negative charged surface: 229.322	Volume: 367.75
Hydrophobic surface: 530.796	Hydrophilic surface: 107.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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.