MMsINC Database Search


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MMsINC code: MMs01515398

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\1/c2c(N(CCCC)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O3S/c1-2-3-13-21-16-12-8-7-11-15(16)17(18(21)22)19-20-25(23,24)14-9-5-4-6-10-14/h4-12,20H,2-3,13H2,1H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1852 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -5.10058	SlogP: 2.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0624506	Sterimol/B1: 3.49245	Sterimol/B2: 3.99331	Sterimol/B3: 4.39554
Sterimol/B4: 7.96403	Sterimol/L: 17.3887

Surface and Volume Properties
Accessible surface: 617.152	Positive charged surface: 347.1	Negative charged surface: 270.052	Volume: 327.625
Hydrophobic surface: 472.007	Hydrophilic surface: 145.145

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.