MMsINC Database Search


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MMsINC code: MMs00506651

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N\N=C/1\c2c(NC\1=O)cccc2)c1ccccc1C)C

InChI:

InChI=1/C18H18N4O4S/c1-12-7-3-6-10-15(12)22(27(2,25)26)11-16(23)20-21-17-13-8-4-5-9-14(13)19-18(17)24/h3-10H,11H2,1-2H3,(H,20,23)(H,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.544 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -4.28835	SlogP: 1.23362	Reactive groups: 0

Topological Properties
Globularity: 0.0838294	Sterimol/B1: 2.43953	Sterimol/B2: 3.92161	Sterimol/B3: 5.66311
Sterimol/B4: 6.24322	Sterimol/L: 17.2166

Surface and Volume Properties
Accessible surface: 619.503	Positive charged surface: 339.382	Negative charged surface: 280.121	Volume: 339.25
Hydrophobic surface: 437.785	Hydrophilic surface: 181.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.