MMsINC Database Search


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MMsINC code: MMs01966693

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1onc(n1)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H18N4O4S/c1-22(27(24,25)15-10-6-3-7-11-15)13-16(23)19-12-17-20-18(21-26-17)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5363 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -5.03776	SlogP: 1.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0516306	Sterimol/B1: 2.23782	Sterimol/B2: 3.0314	Sterimol/B3: 5.05898
Sterimol/B4: 7.50522	Sterimol/L: 20.3982

Surface and Volume Properties
Accessible surface: 652.921	Positive charged surface: 366.435	Negative charged surface: 286.486	Volume: 342.625
Hydrophobic surface: 499.262	Hydrophilic surface: 153.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.