MMsINC Database Search


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MMsINC code: MMs02075865

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C18H19N3O3S/c22-17-6-5-15-10-16(9-14-4-2-8-21(17)18(14)15)25(23,24)20-12-13-3-1-7-19-11-13/h1,3,7,9-11,20H,2,4-6,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5434 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -2.28015	SlogP: 2.05184	Reactive groups: 0

Topological Properties
Globularity: 0.122369	Sterimol/B1: 2.35551	Sterimol/B2: 3.71762	Sterimol/B3: 5.76146
Sterimol/B4: 6.90866	Sterimol/L: 16.2068

Surface and Volume Properties
Accessible surface: 579.668	Positive charged surface: 382.06	Negative charged surface: 197.608	Volume: 319.375
Hydrophobic surface: 442.687	Hydrophilic surface: 136.981

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.