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MMsINC code: MMs01658943

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O3S/c23-17(21-18-19-15-5-1-2-6-16(15)20-18)13-7-9-14(10-8-13)26(24,25)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6082 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.84225	SlogP: 2.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0526386	Sterimol/B1: 3.33399	Sterimol/B2: 3.70818	Sterimol/B3: 4.57665
Sterimol/B4: 5.25194	Sterimol/L: 19.2197

Surface and Volume Properties
Accessible surface: 616.547	Positive charged surface: 357.22	Negative charged surface: 259.327	Volume: 329.75
Hydrophobic surface: 460.112	Hydrophilic surface: 156.435

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.