MMsINC Database Search


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MMsINC code: MMs02707950

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)C1CCCCC1)C

InChI:

InChI=1/C15H23N3O3S/c1-22(20,21)18(14-5-3-2-4-6-14)12-15(19)17-11-13-7-9-16-10-8-13/h7-10,14H,2-6,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4117 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -1.62805	SlogP: 1.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0927595	Sterimol/B1: 2.39237	Sterimol/B2: 2.9063	Sterimol/B3: 4.21548
Sterimol/B4: 8.62643	Sterimol/L: 14.7669

Surface and Volume Properties
Accessible surface: 569.468	Positive charged surface: 400.755	Negative charged surface: 168.713	Volume: 302.875
Hydrophobic surface: 458.564	Hydrophilic surface: 110.904

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.