MMsINC Database Search


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MMsINC code: MMs02039118

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O2S/c22-24(23,15-6-2-1-3-7-15)21-12-10-14(11-13-21)18-19-16-8-4-5-9-17(16)20-18/h1-9,14H,10-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4361 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.80627	SlogP: 3.1312	Reactive groups: 0

Topological Properties
Globularity: 0.11868	Sterimol/B1: 2.55978	Sterimol/B2: 3.59509	Sterimol/B3: 4.0771
Sterimol/B4: 7.92773	Sterimol/L: 14.8124

Surface and Volume Properties
Accessible surface: 560.294	Positive charged surface: 326.993	Negative charged surface: 233.302	Volume: 313.25
Hydrophobic surface: 466.372	Hydrophilic surface: 93.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.