MMsINC Database Search


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MMsINC code: MMs00166076

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C)c1ccccc1

InChI:

InChI=1/C15H17N3O3S/c1-18(22(20,21)14-7-3-2-4-8-14)12-15(19)17-11-13-6-5-9-16-10-13/h2-10H,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4477 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -1.98077	SlogP: 1.2849	Reactive groups: 0

Topological Properties
Globularity: 0.053669	Sterimol/B1: 2.16199	Sterimol/B2: 2.77451	Sterimol/B3: 4.49199
Sterimol/B4: 7.45831	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 561.048	Positive charged surface: 361.315	Negative charged surface: 199.733	Volume: 291.25
Hydrophobic surface: 446.286	Hydrophilic surface: 114.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.